NMPC 395-4,11-Selinadiene (6429320)
  -OEChem-10152314573D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.0436    1.0628   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948   -0.4268   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.7473    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    1.2656    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.0213    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -0.6829   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.4816    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.3328    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.4086   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    1.7531   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.1175    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.2600   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.8867   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.0162    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.1769   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    1.3944    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    2.8312    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    2.3062    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.0791    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.4672    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.7482   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.3000   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.0046   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.9267    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    0.5310   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.5122    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    2.8041   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    1.7413   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.2670   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.7493   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.4003    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -3.4230    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -3.1431    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -3.2762   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.4784    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -2.0091    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.1533    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.0045   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.7230   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
2 -0.28
38 0.15
39 0.15
5 0.14
6 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00621A8800000001

> <PUBCHEM_MMFF94_ENERGY>
28.7019

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.169

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343019969276710715
11578080 2 17679552736191455604
11769659 78 18337387239932274816
12251169 10 18341611550758296194
12403814 3 18040155093354298677
12932764 1 18114180813749147432
13024252 1 15430039829440085145
13140716 1 18270115858701880003
13380535 76 18271525303860149863
13538477 17 18334859420241013646
14115302 16 18409737252829727300
14144814 61 18411700976191126650
14614273 12 18190177871928588989
14993402 34 18333734632656886933
15309172 13 18340211778161990289
15375462 189 18260830384310728354
15669948 3 18410295847681250054
15775835 57 18260834752149893688
16752209 62 18264189370943129979
16945 1 18343025497121108297
17804303 29 18342464780587565225
19422 9 18113341903250938698
20201158 50 18273497857684618871
20510252 161 18130508526597776496
20588541 1 18342745095759764127
20645476 183 18114196258087651238
21501502 16 18269555116372165433
22721475 48 18340772623333568399
232386 152 18412261761665633990
2334 1 17908700974998461623
23402539 116 18272921718382458447
23419403 2 16402175375884849377
23463225 33 18336546023675243218
23552423 10 17974851984071557253
23557571 272 18201728370854811860
23559900 14 18272939293857969670
23598291 2 17604999117925043622
2748010 2 18125996315581751189
43471831 8 18266460901884507219
465052 167 17823719610494244411
568465 68 17274823592591280050
58051976 100 17895755071969336638
5902787 121 18340481266122302682
7364860 26 17984705781615942296
74978 22 18340203102101192312
77492 1 17967258589487918750
81228 2 18265038318447587443
8809292 202 18411985801042088922

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.91
2.25
1.04
3.81
0.83
0.18
1.25
-0.39
-1.26
-0.01
0.43
-0.31
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.74

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
