MiMeDB: Showing metabocard for Cobinamide (MMDBc0029848)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:44:07 UTC

Update Date

2022-08-31 17:19:26 UTC

MiMeDB ID

MMDBc0029848

Metabolite Identification

Common Name

Cobinamide

Description

Cobinamide is an intermediate in porphyrin and chlorophyll metabolism. It is converted to adenosyl cobinamide via the enzyme cob(I)alamin adenosyltransferase [EC:2.5.1.17]. Adenosyl cobinamide is the third to last step in the synthesis of vitamin B12 coenzyme.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305161801242D          

 69 76  0  0  0  0            999 V2000
   -0.7084    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    0.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4584   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4584    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -1.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8458    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    2.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    4.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0208    1.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6458    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0833   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -2.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4708    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4708   -0.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   -2.8458    2.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    4.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    2.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -4.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -4.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -6.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -5.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2943   -5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
 12  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 44  7  1  0  0  0  0
  5 10  1  0  0  0  0
 24 12  1  0  0  0  0
  5 24  1  0  0  0  0
  4  5  2  0  0  0  0
  3  4  1  0  0  0  0
  9  3  2  0  0  0  0
 17  3  1  0  0  0  0
  2  9  1  0  0  0  0
 21 17  1  0  0  0  0
 21  2  1  0  0  0  0
 22  2  2  0  0  0  0
  1 22  1  0  0  0  0
  8  1  2  0  0  0  0
 37  1  1  0  0  0  0
 39  8  1  0  0  0  0
 38 39  1  0  0  0  0
 37 38  1  0  0  0  0
 11 52  1  0  0  0  0
 29 52  1  0  0  0  0
 29 44  1  0  0  0  0
 52 39  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 63  1  0  0  0  0
 17 54  1  6  0  0  0
 21 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 61  1  0  0  0  0
 44 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 65  1  0  0  0  0
 27 28  2  0  0  0  0
 29 42  1  1  0  0  0
 38 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 37 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 60  1  0  0  0  0
 41 42  1  0  0  0  0
 64 41  1  0  0  0  0
 41 40  2  0  0  0  0
 52 53  1  1  0  0  0
 54 56  1  0  0  0  0
 57 55  2  0  0  0  0
 56 57  1  0  0  0  0
 57 62  1  0  0  0  0
 11 58  1  0  0  0  0
 65 66  1  0  0  0  0
 66 68  1  0  0  0  0
 68 67  1  0  0  0  0
 68 69  1  1  0  0  0
 44 43  1  1  0  0  0
 39 45  1  6  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 21 50  1  6  0  0  0
 38 51  1  6  0  0  0
  8 58  1  0  0  0  0
  9 58  1  0  0  0  0
 10 58  1  0  0  0  0
M  CHG  1  58   2
M  END

HMDB0006902
     RDKit          3D
Cobinamide
140147  0  0  0  0  0  0  0  0999 V2000
    0.5225    0.7869    0.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    2.1609    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1479    2.2305    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.2569    3.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2819    4.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.3010    3.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    2.5148    1.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130    2.5364    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    3.7750    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    5.1194    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.6923    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1490    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    7.1489    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    7.7708    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    9.2407    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078   10.0220    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    9.7868    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.3141    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.9552    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.8897    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.2350   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.2745   -0.2344 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2686   -2.4643    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5715    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.7026    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.8704    0.7311 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5633   -3.6285   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -2.9531   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -3.7045   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.4935   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -0.8130   -0.7060 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8549    0.6114   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0567    1.3488   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.6317   -0.9149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2522    0.2089   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.9280   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.9938   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    1.6696   -2.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.1197   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.5439   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2322   -0.9114   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.8706    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2845    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -2.1308    3.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.0676    2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -1.2206    0.1448 Co  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8047    0.2669    1.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -5.0367    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678   -5.4329   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -5.9949    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -5.7505    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -6.6014    1.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -4.7301    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -4.8670    1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2957   -6.0162    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -6.8455    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -7.9446    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -8.9198    1.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -8.2765    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -2.2207   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.9793   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -2.7951    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.7487   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1733   -0.0616   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.1320   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.6620   -4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.8316   -5.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.4605   -4.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.1845    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.9091    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    2.0469    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.2543    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4314    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.7827    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    2.8386    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6561    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    3.4101    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    3.7472    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    3.6624   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    5.4944    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    5.7736    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    7.7209    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    7.7084    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    7.2605    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    9.4400   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   11.0664    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    9.6247    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   10.0966    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  22   1  26   1  31   1  46   2
M  END


  Mrv1652305161801242D          

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M  CHG  1  58   2
M  END
> <DATABASE_ID>
MMDBc0029848

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1

> <INCHI_KEY>
FEESAGIUMZGLMF-JFYQDRLCSA-M

> <FORMULA>
C48H72CoN11O8

> <MOLECULAR_WEIGHT>
990.0874

> <EXACT_MASS>
989.489733529

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.08589740362714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-3.235399999999994

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
15.761171631899767

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.992946520889234

> <JCHEM_PKA_STRONGEST_BASIC>
8.801633671366092

> <JCHEM_POLAR_SURFACE_AREA>
348.18999999999994

> <JCHEM_REFRACTIVITY>
252.89960000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006902
     RDKit          3D
Cobinamide
140147  0  0  0  0  0  0  0  0999 V2000
    0.5225    0.7869    0.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    2.1609    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1479    2.2305    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.2569    3.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2819    4.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.3010    3.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    2.5148    1.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130    2.5364    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    3.7750    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    5.1194    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.6923    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1490    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    7.1489    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    7.7708    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    9.2407    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078   10.0220    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    9.7868    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.3141    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.9552    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.8897    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.2350   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.2745   -0.2344 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2686   -2.4643    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5715    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.7026    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.8704    0.7311 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5633   -3.6285   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -2.9531   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -3.7045   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.4935   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -0.8130   -0.7060 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8549    0.6114   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0567    1.3488   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.6317   -0.9149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2522    0.2089   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.9280   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.9938   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    1.6696   -2.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.1197   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.5439   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2322   -0.9114   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.8706    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2845    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -2.1308    3.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.0676    2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -1.2206    0.1448 Co  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8047    0.2669    1.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -5.0367    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678   -5.4329   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -5.9949    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -5.7505    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -6.6014    1.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -4.7301    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -4.8670    1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2957   -6.0162    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -6.8455    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -7.9446    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -8.9198    1.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -8.2765    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -2.2207   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.9793   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -2.7951    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.7487   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1733   -0.0616   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.1320   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.6620   -4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.8316   -5.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.4605   -4.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.1845    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.9091    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    2.0469    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.2543    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4314    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.7827    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    2.8386    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6561    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    3.4101    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    3.7472    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    3.6624   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    5.4944    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    5.7736    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    7.7209    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    7.7084    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    7.2605    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    9.4400   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   11.0664    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    9.6247    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   10.0966    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    9.0469    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    2.4464    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    1.2580    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    2.4847    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -4.1019    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -3.1068   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -4.3989   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -4.4103   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    1.3773   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.4128   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.8719   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.0988   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.2466   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.6117   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.2631    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.6259   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    1.1563   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.3578   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1033    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.0091   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.2132   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.8890    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -1.8977    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.0977    3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.1484    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -5.3402   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -6.4564   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -4.7705   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -6.2964   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -6.9950    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -7.2998    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -6.1401    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -4.4317    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -6.7049    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -5.6784    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -6.3663    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -7.4385    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -8.6648    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -9.9094    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -2.6194   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -4.0328   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.1609   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -2.6752    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -3.8336    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -2.1523    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.4489    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    1.0317   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049   -0.4528   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.1216   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.3912   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.8551   -5.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    1.5827   -5.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  1
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  9 10  1  0
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 11 13  1  0
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 15 16  1  0
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 67139  1  0
 67140  1  0
M  CHG  4  22   1  26   1  31   1  46   2
M  END

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0      -1.322   3.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.361   3.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.111   1.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.889   0.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.111  -1.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.361  -3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.322  -3.104   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.555   1.601   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.595   1.601   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.595  -1.588   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.555  -1.588   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.722  -3.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.722  -5.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.056  -6.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.056  -7.654   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.390  -8.424   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.850   2.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.722   5.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.056   6.128   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.056   7.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.722   3.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.850  -2.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.683  -5.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.016  -6.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.015  -7.655   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.681  -8.424   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.772  -2.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.312   2.729   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.082   4.063   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.622   4.063   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.684   5.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.351   6.129   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.351   7.669   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.018   8.439   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.683   3.818   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.772   2.729   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.072   1.329   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.622  -1.382   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.082  -1.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.312  -2.715   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.017  -4.574   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.683  -3.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.612   1.329   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   5.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000  -5.422   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.620  -4.049   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.390  -2.715   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.056   4.588   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.542   4.063   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.072  -1.315   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      -4.612  -1.315   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       5.390   2.729   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.470   2.729   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.160   1.395   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.700   1.395   0.000  0.00  0.00           C+0
HETATM   58 Co   UNK     0       0.000   0.000   0.000  0.00  0.00          Co+2
HETATM   59  N   UNK     0      -5.312   5.397   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -2.685   8.438   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       5.390   5.358   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       8.470   0.062   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       2.722  -8.424   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -5.312  -0.048   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -5.349  -8.425   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -5.349  -9.965   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.682 -12.275   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.682 -10.735   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -8.016  -9.965   0.000  0.00  0.00           O+0
CONECT    1   22    8   37                                                  
CONECT    2    9   21   22                                                  
CONECT    3    4    9   17                                                  
CONECT    4    5    3                                                       
CONECT    5   10   24    4                                                  
CONECT    6   23   12   10                                                  
CONECT    7   23   11   44                                                  
CONECT    8    1   39   58                                                  
CONECT    9    3    2   58                                                  
CONECT   10    6    5   58                                                  
CONECT   11    7   52   58                                                  
CONECT   12    6   24   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   63                                                  
CONECT   16   15                                                            
CONECT   17    3   21   54                                                  
CONECT   18   21   19                                                       
CONECT   19   18   20   61                                                  
CONECT   20   19                                                            
CONECT   21   17    2   18   50                                             
CONECT   22    2    1   46                                                  
CONECT   23    6    7   47                                                  
CONECT   24   12    5   48   49                                             
CONECT   25   44   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   65   28                                                  
CONECT   28   27                                                            
CONECT   29   52   44   42                                                  
CONECT   30   38   31                                                       
CONECT   31   30   32   59                                                  
CONECT   32   31                                                            
CONECT   33   37   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   60                                                  
CONECT   36   35                                                            
CONECT   37    1   38   33                                                  
CONECT   38   39   37   30   51                                             
CONECT   39    8   38   52   45                                             
CONECT   40   41                                                            
CONECT   41   42   64   40                                                  
CONECT   42   29   41                                                       
CONECT   43   44                                                            
CONECT   44    7   29   25   43                                             
CONECT   45   39                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   21                                                            
CONECT   51   38                                                            
CONECT   52   11   29   39   53                                             
CONECT   53   52                                                            
CONECT   54   17   56                                                       
CONECT   55   57                                                            
CONECT   56   54   57                                                       
CONECT   57   55   56   62                                                  
CONECT   58   11    8    9   10                                             
CONECT   59   31                                                            
CONECT   60   35                                                            
CONECT   61   19                                                            
CONECT   62   57                                                            
CONECT   63   15                                                            
CONECT   64   41                                                            
CONECT   65   27   66                                                       
CONECT   66   65   68                                                       
CONECT   67   68                                                            
CONECT   68   66   67   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

COMPND    HMDB0006902
HETATM    1  C1  UNL     1       0.523   0.787   0.953  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.341   2.161   1.543  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.148   2.231   2.784  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.892   1.257   3.839  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.741   1.282   4.978  1.00  0.00           N  
HETATM    6  O1  UNL     1       0.091   0.301   3.774  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.105   2.515   1.579  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.613   2.536   3.043  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.499   3.775   0.909  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.135   5.119   1.284  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.163   5.692   1.374  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.262   5.149   1.291  1.00  0.00           O  
HETATM   13  N2  UNL     1       0.250   7.149   1.126  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.528   7.771   0.835  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.371   9.241   0.568  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.808  10.022   1.728  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.645   9.787   0.290  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.781   1.314   0.977  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.034   0.955   0.691  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.152   1.890   0.995  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.320  -0.235  -0.149  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.515  -1.275  -0.234  1.00  0.00           N1+
HETATM   23  C17 UNL     1      -3.269  -2.464   0.017  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.817  -3.572   0.575  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.420  -3.703   1.016  1.00  0.00           C  
HETATM   26  N4  UNL     1      -0.455  -2.870   0.731  1.00  0.00           N1+
HETATM   27  C20 UNL     1       0.563  -3.628  -0.016  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.653  -2.953  -0.457  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.654  -3.705  -1.203  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.728  -1.493  -0.264  1.00  0.00           C  
HETATM   31  N5  UNL     1       0.633  -0.813  -0.706  1.00  0.00           N1+
HETATM   32  C24 UNL     1       0.855   0.611  -0.434  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.057   1.349  -1.456  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.286   0.632  -0.915  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.252   0.209  -2.392  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.945   1.928  -0.809  1.00  0.00           C  
HETATM   37  C29 UNL     1       4.364   1.994  -1.315  1.00  0.00           C  
HETATM   38  N6  UNL     1       4.588   1.670  -2.714  1.00  0.00           N  
HETATM   39  O4  UNL     1       4.932   3.120  -1.033  1.00  0.00           O  
HETATM   40  C30 UNL     1       2.837  -0.544  -0.161  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.232  -0.911  -0.317  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.760  -1.871   0.725  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.648  -1.285   2.098  1.00  0.00           C  
HETATM   44  N7  UNL     1       5.187  -2.131   3.133  1.00  0.00           N  
HETATM   45  O5  UNL     1       5.023  -0.068   2.187  1.00  0.00           O  
HETATM   46 CO1  UNL     1      -0.887  -1.221   0.145  1.00  0.00          CO2+
HETATM   47  N8  UNL     1      -0.805   0.267   1.242  1.00  0.00           N  
HETATM   48  C34 UNL     1       0.215  -5.037   0.259  1.00  0.00           C  
HETATM   49  C35 UNL     1      -0.668  -5.433  -0.933  1.00  0.00           C  
HETATM   50  C36 UNL     1       1.296  -5.995   0.488  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.232  -5.751   1.600  1.00  0.00           C  
HETATM   52  N9  UNL     1       3.388  -6.601   1.761  1.00  0.00           N  
HETATM   53  O6  UNL     1       2.202  -4.730   2.317  1.00  0.00           O  
HETATM   54  C38 UNL     1      -0.614  -4.867   1.501  1.00  0.00           C  
HETATM   55  C39 UNL     1      -1.296  -6.016   2.031  1.00  0.00           C  
HETATM   56  C40 UNL     1      -2.230  -6.845   1.263  1.00  0.00           C  
HETATM   57  C41 UNL     1      -2.728  -7.945   2.188  1.00  0.00           C  
HETATM   58  N10 UNL     1      -3.647  -8.920   1.699  1.00  0.00           N  
HETATM   59  O7  UNL     1      -1.987  -8.277   3.145  1.00  0.00           O  
HETATM   60  C42 UNL     1      -4.656  -2.221  -0.530  1.00  0.00           C  
HETATM   61  C43 UNL     1      -4.834  -2.979  -1.787  1.00  0.00           C  
HETATM   62  C44 UNL     1      -5.681  -2.795   0.472  1.00  0.00           C  
HETATM   63  C45 UNL     1      -4.677  -0.749  -0.573  1.00  0.00           C  
HETATM   64  C46 UNL     1      -5.173  -0.062  -1.787  1.00  0.00           C  
HETATM   65  C47 UNL     1      -4.349  -0.132  -3.016  1.00  0.00           C  
HETATM   66  C48 UNL     1      -5.083   0.662  -4.078  1.00  0.00           C  
HETATM   67  N11 UNL     1      -4.447   0.832  -5.358  1.00  0.00           N  
HETATM   68  O8  UNL     1      -6.345   0.461  -4.142  1.00  0.00           O  
HETATM   69  H1  UNL     1       1.177   0.184   1.608  1.00  0.00           H  
HETATM   70  H2  UNL     1       0.794   2.909   0.837  1.00  0.00           H  
HETATM   71  H3  UNL     1       2.220   2.047   2.469  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.199   3.254   3.227  1.00  0.00           H  
HETATM   73  H5  UNL     1       2.333   0.431   5.193  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.368   1.783   5.837  1.00  0.00           H  
HETATM   75  H7  UNL     1      -0.845   2.839   3.752  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.216   1.656   3.288  1.00  0.00           H  
HETATM   77  H9  UNL     1      -2.347   3.410   3.098  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.600   3.747   0.603  1.00  0.00           H  
HETATM   79  H11 UNL     1      -1.052   3.662  -0.164  1.00  0.00           H  
HETATM   80  H12 UNL     1      -1.800   5.494   2.176  1.00  0.00           H  
HETATM   81  H13 UNL     1      -1.680   5.774   0.468  1.00  0.00           H  
HETATM   82  H14 UNL     1      -0.605   7.721   0.981  1.00  0.00           H  
HETATM   83  H15 UNL     1       2.167   7.708   1.770  1.00  0.00           H  
HETATM   84  H16 UNL     1       2.056   7.261   0.016  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.759   9.440  -0.344  1.00  0.00           H  
HETATM   86  H18 UNL     1       1.206  11.066   1.655  1.00  0.00           H  
HETATM   87  H19 UNL     1       1.179   9.625   2.679  1.00  0.00           H  
HETATM   88  H20 UNL     1      -0.303  10.097   1.722  1.00  0.00           H  
HETATM   89  H21 UNL     1       3.322   9.047   0.249  1.00  0.00           H  
HETATM   90  H22 UNL     1      -4.043   2.446   1.939  1.00  0.00           H  
HETATM   91  H23 UNL     1      -5.089   1.258   1.212  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.497   2.485   0.130  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.506  -4.102   1.288  1.00  0.00           H  
HETATM   94  H26 UNL     1       3.250  -3.107  -1.959  1.00  0.00           H  
HETATM   95  H27 UNL     1       2.112  -4.399  -1.932  1.00  0.00           H  
HETATM   96  H28 UNL     1       3.276  -4.410  -0.661  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.020   1.377  -1.328  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.397   2.413  -1.613  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.219   0.872  -2.444  1.00  0.00           H  
HETATM  100  H32 UNL     1       2.135   1.099  -3.031  1.00  0.00           H  
HETATM  101  H33 UNL     1       3.246  -0.247  -2.684  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.536  -0.612  -2.578  1.00  0.00           H  
HETATM  103  H35 UNL     1       2.940   2.263   0.255  1.00  0.00           H  
HETATM  104  H36 UNL     1       2.416   2.626  -1.495  1.00  0.00           H  
HETATM  105  H37 UNL     1       5.408   1.156  -3.050  1.00  0.00           H  
HETATM  106  H38 UNL     1       4.146   2.358  -3.370  1.00  0.00           H  
HETATM  107  H39 UNL     1       2.849  -0.103   0.937  1.00  0.00           H  
HETATM  108  H40 UNL     1       4.909  -0.009  -0.158  1.00  0.00           H  
HETATM  109  H41 UNL     1       4.550  -1.213  -1.345  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.434  -2.889   0.686  1.00  0.00           H  
HETATM  111  H43 UNL     1       5.877  -1.898   0.541  1.00  0.00           H  
HETATM  112  H44 UNL     1       6.242  -2.098   3.224  1.00  0.00           H  
HETATM  113  H45 UNL     1       4.677  -2.148   4.044  1.00  0.00           H  
HETATM  114  H46 UNL     1      -1.743  -5.340  -0.690  1.00  0.00           H  
HETATM  115  H47 UNL     1      -0.402  -6.456  -1.307  1.00  0.00           H  
HETATM  116  H48 UNL     1      -0.519  -4.770  -1.811  1.00  0.00           H  
HETATM  117  H49 UNL     1       1.849  -6.296  -0.456  1.00  0.00           H  
HETATM  118  H50 UNL     1       0.817  -6.995   0.761  1.00  0.00           H  
HETATM  119  H51 UNL     1       3.336  -7.300   2.532  1.00  0.00           H  
HETATM  120  H52 UNL     1       4.299  -6.140   1.579  1.00  0.00           H  
HETATM  121  H53 UNL     1       0.030  -4.432   2.283  1.00  0.00           H  
HETATM  122  H54 UNL     1      -0.524  -6.705   2.485  1.00  0.00           H  
HETATM  123  H55 UNL     1      -1.864  -5.678   2.954  1.00  0.00           H  
HETATM  124  H56 UNL     1      -3.171  -6.366   0.947  1.00  0.00           H  
HETATM  125  H57 UNL     1      -1.763  -7.438   0.440  1.00  0.00           H  
HETATM  126  H58 UNL     1      -4.530  -8.665   1.222  1.00  0.00           H  
HETATM  127  H59 UNL     1      -3.309  -9.909   1.665  1.00  0.00           H  
HETATM  128  H60 UNL     1      -5.683  -2.619  -2.388  1.00  0.00           H  
HETATM  129  H61 UNL     1      -5.148  -4.033  -1.492  1.00  0.00           H  
HETATM  130  H62 UNL     1      -3.897  -3.161  -2.353  1.00  0.00           H  
HETATM  131  H63 UNL     1      -5.290  -2.675   1.506  1.00  0.00           H  
HETATM  132  H64 UNL     1      -5.880  -3.834   0.224  1.00  0.00           H  
HETATM  133  H65 UNL     1      -6.568  -2.152   0.403  1.00  0.00           H  
HETATM  134  H66 UNL     1      -5.425  -0.449   0.245  1.00  0.00           H  
HETATM  135  H67 UNL     1      -5.389   1.032  -1.582  1.00  0.00           H  
HETATM  136  H68 UNL     1      -6.205  -0.453  -2.040  1.00  0.00           H  
HETATM  137  H69 UNL     1      -4.211  -1.122  -3.474  1.00  0.00           H  
HETATM  138  H70 UNL     1      -3.385   0.391  -2.840  1.00  0.00           H  
HETATM  139  H71 UNL     1      -3.383   0.855  -5.355  1.00  0.00           H  
HETATM  140  H72 UNL     1      -4.871   1.583  -5.981  1.00  0.00           H  
CONECT    1    2   32   47   69
CONECT    2    3    7   70
CONECT    3    4   71   72
CONECT    4    5    6    6
CONECT    5   73   74
CONECT    7    8    9   18
CONECT    8   75   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   12   13
CONECT   13   14   82
CONECT   14   15   83   84
CONECT   15   16   17   85
CONECT   16   86   87   88
CONECT   17   89
CONECT   18   19   19   47
CONECT   19   20   21
CONECT   20   90   91   92
CONECT   21   22   22   63
CONECT   22   23   46
CONECT   23   24   24   60
CONECT   24   25   93
CONECT   25   26   26   54
CONECT   26   27   46
CONECT   27   28   28   48
CONECT   28   29   30
CONECT   29   94   95   96
CONECT   30   31   31   40
CONECT   31   32   46
CONECT   32   33   34
CONECT   33   97   98   99
CONECT   34   35   36   40
CONECT   35  100  101  102
CONECT   36   37  103  104
CONECT   37   38   39   39
CONECT   38  105  106
CONECT   40   41  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44   45   45
CONECT   44  112  113
CONECT   46   47
CONECT   48   49   50   54
CONECT   49  114  115  116
CONECT   50   51  117  118
CONECT   51   52   53   53
CONECT   52  119  120
CONECT   54   55  121
CONECT   55   56  122  123
CONECT   56   57  124  125
CONECT   57   58   59   59
CONECT   58  126  127
CONECT   60   61   62   63
CONECT   61  128  129  130
CONECT   62  131  132  133
CONECT   63   64  134
CONECT   64   65  135  136
CONECT   65   66  137  138
CONECT   66   67   68   68
CONECT   67  139  140
END

HMDB0006902
     RDKit          3D
Cobinamide
140147  0  0  0  0  0  0  0  0999 V2000
    0.5225    0.7869    0.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    2.1609    1.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1479    2.2305    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.2569    3.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2819    4.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.3010    3.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    2.5148    1.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6130    2.5364    3.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    3.7750    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    5.1194    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.6923    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1490    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    7.1489    1.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    7.7708    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    9.2407    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078   10.0220    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    9.7868    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.3141    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.9552    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.8897    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.2350   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.2745   -0.2344 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2686   -2.4643    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.5715    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -3.7026    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.8704    0.7311 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5633   -3.6285   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -2.9531   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -3.7045   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.4935   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -0.8130   -0.7060 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8549    0.6114   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0567    1.3488   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.6317   -0.9149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2522    0.2089   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.9280   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.9938   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    1.6696   -2.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    3.1197   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.5439   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2322   -0.9114   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.8706    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.2845    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -2.1308    3.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.0676    2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -1.2206    0.1448 Co  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8047    0.2669    1.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -5.0367    0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6678   -5.4329   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -5.9949    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -5.7505    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -6.6014    1.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -4.7301    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -4.8670    1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2957   -6.0162    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -6.8455    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -7.9446    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -8.9198    1.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -8.2765    3.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -2.2207   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -2.9793   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -2.7951    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -0.7487   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1733   -0.0616   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.1320   -3.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.6620   -4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.8316   -5.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.4605   -4.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.1845    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.9091    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    2.0469    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.2543    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4314    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    1.7827    5.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    2.8386    3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6561    3.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    3.4101    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    3.7472    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    3.6624   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    5.4944    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    5.7736    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    7.7209    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    7.7084    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    7.2605    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    9.4400   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   11.0664    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    9.6247    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   10.0966    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    9.0469    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    2.4464    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    1.2580    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    2.4847    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -4.1019    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -3.1068   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -4.3989   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -4.4103   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    1.3773   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.4128   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185    0.8719   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.0988   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.2466   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.6117   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    2.2631    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.6259   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    1.1563   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.3578   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1033    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088   -0.0091   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.2132   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.8890    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -1.8977    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.0977    3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.1484    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -5.3402   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -6.4564   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -4.7705   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -6.2964   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -6.9950    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -7.2998    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -6.1401    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -4.4317    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -6.7049    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -5.6784    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -6.3663    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -7.4385    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -8.6648    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -9.9094    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -2.6194   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -4.0328   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.1609   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -2.6752    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -3.8336    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682   -2.1523    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.4489    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    1.0317   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2049   -0.4528   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.1216   -3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    0.3912   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.8551   -5.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    1.5827   -5.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
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  1 69  1  1
  2 70  1  6
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  3 72  1  0
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 67140  1  0
M  CHG  4  22   1  26   1  31   1  46   2
M  END

Synonyms

Value	Source
Cbi	ChEBI
Cob(I)inamide	ChEBI
Cobinamid	ChEBI
Cobinamide dihydrate	HMDB
Diaquocobinamide	HMDB

Chemical Formula

C₄₈H₇₂CoN₁₁O₈

Average Molecular Weight

990.0874

Monoisotopic Molecular Weight

989.489733529

IUPAC Name

[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium)

Traditional Name

CAS Registry Number

13497-85-3

SMILES

[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O

InChI Identifier

InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1

InChI Key

FEESAGIUMZGLMF-JFYQDRLCSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Substituents

Metallotetrapyrrole skeleton
Fatty amide
Fatty acyl
Pyrrolidine
Pyrroline
Carboxamide group
Ketimine
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carbene-type 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Organic transition metal salt
Alcohol
Organic cobalt salt
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Imine
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cobalt-corrinoid hexaamide (CHEBI:28956 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	0.93	ALOGPS
logP	-3.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	348.19 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	252.9 m³·mol⁻¹	ChemAxon
Polarizability	103.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76dca4188>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Phylum	Total species	Hosts and Body Sites	Microbial Links
Proteobacteria	162	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
Firmicutes	333	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction
Actinobacteria	105	Human Feces; Human	Metabolic reconstruction
Verrucomicrobia	1	Human	Metabolic reconstruction
Bacteroidetes	115	Human Feces; Human	Metabolic reconstruction
Synergistetes	3	Human Feces	Metabolic reconstruction
Spirochaetes	1	Human Feces	Metabolic reconstruction
Thaumarchaeota	1	Human Feces	Metabolic reconstruction
Fusobacteria	18	Human Feces; Human	Metabolic reconstruction
Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
Tenericutes	4	Human Feces	Metabolic reconstruction
Planctomycetes	1	Human Feces	Metabolic reconstruction
Crenarchaeota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0006902

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024149

KNApSAcK ID

Not Available

Chemspider ID

9702912

KEGG Compound ID

C05774

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11528127

PDB ID

Not Available

ChEBI ID

28956

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Cobinamide (MMDBc0029848)

MOL for #<Metabolite:0x000055b76dec5f48>

3D MOL for #<Metabolite:0x000055b76dec5f48>

3D SDF for #<Metabolite:0x000055b76dec5f48>

3D-SDF for #<Metabolite:0x000055b76dec5f48>

PDB for #<Metabolite:0x000055b76dec5f48>

3D PDB for #<Metabolite:0x000055b76dec5f48>

SMILES for #<Metabolite:0x000055b76dec5f48>

INCHI for #<Metabolite:0x000055b76dec5f48>

Structure for #<Metabolite:0x000055b76dec5f48>

3D Structure for #<Metabolite:0x000055b76dec5f48>