NMPC 025-(3R,5R,6R)-trihydroxy-7E-megastigmen-9-one (51136538)
  -OEChem-10062318523D

 39 39  0     1  0  0  0  0  0999 V2000
    0.0311    0.0623   -1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.3806    1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    0.0673   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -0.1178    1.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.3312    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.0055   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8592    1.2982    0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3620   -1.2242   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    1.3000   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    0.0379    0.0965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -1.5335    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.6142   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    2.5859   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.0444    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.0425   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.0044    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1005   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.2687   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.1027   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.1629    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.4250   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.0184    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -1.6519    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.4597    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.7486    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.7748   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -2.5618   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -3.5014   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.6963    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.4717    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    2.6167   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.1121    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    0.0570   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1986    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.7330   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.1384   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.1173   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -0.1413   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -0.6127   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51136538

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
24
25
39
10
26
18
40
38
36
2
37
31
12
22
27
4
32
6
42
35
29
41
3
7
30
20
34
15
14
43
5
21
44
11
19
8
33
9
23
16
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
14 -0.29
15 -0.14
16 0.49
17 0.06
2 -0.68
3 -0.68
32 0.15
33 0.4
34 0.4
35 0.4
36 0.15
4 -0.57
6 0.42
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
3 5 11 12 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030C481A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.3694

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342735212960803636
11315181 36 18410862071116798732
11680986 33 18121218954918593705
12236239 1 17749108889904701414
12423570 1 11876784587914406419
12592029 89 17604145926465741315
13024252 1 11602538736488768631
13140716 1 18267030638323450169
14614273 12 18263924332880231373
14943859 89 15140676990507842253
14993402 34 18260548930687476045
15669948 3 18335982060373342606
16945 1 18411415112026721807
17846911 113 18341326734318089138
187816 3 18411418414650850645
200 152 15195286408860355726
20510252 161 18272370824096561240
20511035 2 17769653427667742477
20528008 55 18271804648754179368
20645476 183 17531251698484141778
21501502 16 17980201104146329213
23402539 116 18272080604386750207
23419403 2 17487026085593790721
23559900 14 18343584062551184956
2748010 2 18121493828941669661
3250762 1 17761771071820906969
4175511 318 17967532376241080846
43471831 8 18264486195964593306
559249 180 18117835504933344538
57426455 19 18413673504356789081
589210 1 17690840060484133101
69090 78 18342733026822651502
81228 2 18339377266053677368

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.51
2.1
1.21
6.76
0.02
-0.29
-0.21
0.85
-1.09
-0.04
0.17
0.12
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.487

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
