NMPC 1313-Nigrosporolide (134141035)
  -OEChem-12162306243D

 38 38  0     1  0  0  0  0  0999 V2000
    1.9859    1.1142    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -2.8109    0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    2.6264    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    2.0844   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -0.5861   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.8017    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.7715   -0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766   -1.9532    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    0.7849    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -2.2148   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -2.1025   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -1.6555    0.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6791   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.9833   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    1.4262    0.4358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4445    0.3095   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    1.6145    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    1.6973   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.7933   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -0.5002   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -2.7037   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.8077    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    1.5400   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.0882    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.8211    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    1.7986    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.4609    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.1521    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -2.5958   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -2.4040   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.0170    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.6349   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    1.1954    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.5844   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.9021   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.3816    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.4499    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.4743    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134141035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
13
9
11
14
3
8
5
10
4
15
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.29
11 -0.29
12 0.56
13 0.71
14 -0.29
15 0.56
16 -0.29
17 -0.14
18 -0.29
2 -0.68
29 0.15
3 -0.68
30 0.15
32 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.4
4 -0.57
7 0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07FED46B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5779

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339928228753057174
10616163 171 18410858801734115332
10759866 29 18187088377746651582
10967382 1 18411699855004085223
11132069 177 18125152741071182506
11370993 70 18342447115150115800
11680986 33 18411705357042139014
12011746 2 18338797814614073311
12500047 106 18341323418577606121
13140716 1 17978226389562816259
14081887 123 18130491012021726384
14178342 30 18408878542833256560
14251705 54 18047478004167522403
14251711 518 18411409644222754254
14251745 187 18340761619801364810
15196674 1 18340767048471266943
15536298 74 18272367529845718630
19107657 46 18410855434464060972
20905425 154 18270407203719340511
21041028 32 18048039863125579347
21249577 28 18410014338096608294
21249577 43 18413108376760100502
2334 1 18411417271920667414
23559900 14 18273217465926110980
2748010 2 18341336617259643326
2897 32 18410573998052235934
44154327 71 18120946000919303141
57005193 9 18338221739182436284
7064713 232 18198891531575010840
9709674 26 18342739632587581446

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.59
3.36
0.97
1.47
0.67
0.06
-1.48
-1.06
-1.42
-0.05
0.32
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.291

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
