NMPC 1475-Selin-11-en-4α-ol (15560330)
  -OEChem-12162311003D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.4780   -2.4884   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    1.1991    0.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5783   -0.2941   -0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7417   -1.2699   -0.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8105   -0.7883    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    2.0382   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.6558   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.0806   -0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0692   -0.7111   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.5732   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.7350   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.4882    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -1.6791    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.3625    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.8651   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -0.3117    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.3132   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.8253   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.8064    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.0999   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.9766   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.6888   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    2.6790   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -0.0523   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -1.3455   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.7781   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    2.1637   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.8115    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.7967    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    1.0806   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    1.0472    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    2.5692    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    1.1355    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -2.1171    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.8613    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.4642    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -3.0848   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -1.7330   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -0.0831   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.1700   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.6360    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.0506    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15560330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 -0.28
15 0.14
16 -0.3
37 0.4
4 0.28
41 0.15
42 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00ED6E8A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0542

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334855043173473425
11132069 177 18340760464518543208
11315181 36 18201440230236375370
12592029 89 17969223322435840385
12715332 25 18272087223580362039
13024252 1 15357707370343191817
13083527 12 17050732299290332582
13140716 1 18336265742377733217
13296908 3 18336267946022860434
14115302 16 18409733966905549765
14144814 61 18261390022991920538
14713566 1 18341327812449871601
14817 1 16667175076948937865
14993402 34 18334575694226861877
15536298 74 18341331192979828844
15669948 3 18334573538496118510
15775835 57 18042407941181974668
16752209 62 18409443657191524151
16945 1 18409442570765225853
17804303 29 18413109454860260308
18981168 100 11815356878640779576
200 152 17561076982174078468
20510252 161 18130221562663456400
20645476 183 17458357320199461502
21296965 67 18265899236057345779
21501502 16 18265613367323894589
22802520 49 18117560841194146393
232386 152 18408045125919823260
2334 1 18191870243356229692
23402539 116 18200300040013269557
23419403 2 17259843927631262188
23463225 33 18334010575567975140
23557571 272 18130217272439364578
23559900 14 18272084960348575806
2748010 2 18265049317700518508
559249 180 17972594386711905562
69090 78 18342166761497057295
7364860 26 18197498639485131668
74978 22 18040719207433462252
75552 356 18412825776438511892
81228 2 18338242544310350032
8809292 202 18261116291609259427
9709674 26 18339921614535063398

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.96
2.18
1.19
4.69
0.04
-0.45
1.44
0.56
-1.17
0.07
0.19
0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.876

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
