NMPC 1491-Soranjidiol (124063)
  -OEChem-12162311063D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.8594   -2.1001    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.5091   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    2.7399   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.5271    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.3212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.0489   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.8130   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487    0.5571   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.3023   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.5381   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.7719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.1479    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.9685   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    1.5151    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.0078    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.7325   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.0881    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.2791    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.3091    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    3.0395   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    2.2433    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    2.0720    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.8039   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -1.9983    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -0.9030    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172    0.5327   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.9143   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -2.6473    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    1.4997    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124063

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.4
11 0.08
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
29 0.45
3 -0.57
4 -0.53
5 0.09
6 0.09
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
0001E49F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.4528

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978229688277755407
10493431 412 18270128885907745297
10608611 8 18411415090219842200
10616163 171 18411703209447825278
10967382 1 18410856538223111783
11132069 177 18410290289771665544
11471102 20 18410289211639902774
11680986 33 18193275423537914121
11806522 49 18410291419627613277
12011746 2 18410855464460098149
12236239 1 17748826306916189992
12403814 3 17675923179445803933
13132413 78 18411982451030882196
13140716 1 18050569839317288409
13221675 6 18410573993783720163
13862211 1 18410849966923376259
14115302 16 17968105251916696591
14790565 3 18267877085725125921
15196674 1 18338797810255710981
15442244 35 18122060910348044954
15536298 74 18342739572769372990
16945 1 18266458891580719524
17804303 29 18412547630283313449
18522853 276 18411981355882624393
193761 8 17978228588432921796
19591789 44 18338798888366784055
200 152 18130780153863128653
20028762 73 18129663148845080391
20510252 161 18272089336008108464
21029758 11 18342171163849513793
21267235 1 18410864243399864974
221490 88 18191592054214058459
2334 1 18410855442974672870
23402539 116 18342449365913270206
23463225 33 18336547123033740740
23557571 272 18201165364713173628
23559900 14 18270112543356834176
2748010 2 18411136896508202180
2871803 45 18335416833580683367
335352 9 18410573998052210197
34934 24 18410005516165255859
350125 39 18410015451000014177
43471831 8 18263078821117904986
474 4 17313677065463509796
5104073 3 18338798901187922160
537710 114 18409735058054044116
69090 78 18342735217372023447
7364860 26 18269554004013033376
8809292 202 18261115213926000163
9709674 26 18340773658552958462

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
8.13
2.38
0.6
0.95
0.07
0
-0.32
0.01
-0.31
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.595

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
