NMPC 1591-Vermistatin (5467588)
  -OEChem-12162311463D

 40 42  0     1  0  0  0  0  0999 V2000
    0.6419   -1.8545   -1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    2.4519   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.2291   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    1.1018    1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -3.1746   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.2699    1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.4534   -1.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3715    0.1519   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -0.8215   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.3552   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.4703   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -2.1024   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.5477    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    1.7802    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.7768    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.8147    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.1256   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -0.6973    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.1934    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    3.1183   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.0436    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.0400    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.4605    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2988    0.6216    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.0857   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -1.3701    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    2.8085    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.4904   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -1.0270    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.4079   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    3.6325   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    3.8608   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.3592    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.4766    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.4093    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.7046    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    0.7871   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    0.2810    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010    0.0456    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    1.6751    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5467588

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 0.08
12 0.63
13 -0.15
14 -0.15
15 0.08
16 0.54
17 -0.07
18 -0.14
19 0.08
2 -0.36
20 0.28
21 -0.15
22 0.28
23 -0.29
24 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.15
33 0.15
37 0.15
4 -0.36
5 -0.57
6 -0.57
7 0.56
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 12 rings
6 3 10 16 17 18 19 rings
6 8 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00536DC400000001

> <PUBCHEM_MMFF94_ENERGY>
74.3553

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342171212022081973
1100329 8 14080109398867828416
11640471 11 17417819477544891789
11724838 91 18202561813579850847
11961588 58 14045732751224088192
12236239 1 17132110238949058039
12403259 327 17458626764983098674
12633257 1 17968095377665505353
13140716 1 18194679491344044040
13533116 47 18269284469636177859
14739800 52 16056583340858279586
15238133 3 17967821517856117341
16945 1 18343580742145904414
17980427 23 18265608960597447167
1813 80 13118271526495268426
19784866 240 13479132372033079811
20157964 124 18201723925600343315
20511986 3 17417798527327509101
20715895 44 16983232881878798673
21267235 1 13984660326108594880
21403212 168 17774997973813386354
21452121 103 18340769252322155473
21521721 280 10375864221137113278
21637258 2 14346062144769717040
22149856 69 17630353972685903307
22182313 1 18197480837298773212
23184049 59 18341044207575537892
23559900 14 18262258667464492767
2748010 2 18053927478173998092
2838139 119 15051727621123857128
2871803 45 9583523109489022365
3004659 81 12396299275057237609
3472631 163 16271923856714232529
4340502 62 18201445791966342347
474 4 18130790100332023169
5104073 3 17460053949253158713
5283268 108 18260275113970315837
57527306 92 15554440812879815952
81228 2 17972041340583726068
8272917 22 18273219676963849999
8509985 295 17676207987332934377
9971528 1 18339090297866126927

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
11.72
2.35
1.61
16.29
0.57
0.04
2.04
-7.79
-2.41
1.24
-0.77
0.08
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.905

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
