NMPC 1631-α-Himachalene (520909)
  -OEChem-12162312523D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0905    0.6872    0.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5461    1.0748    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.8389    1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7867    0.8567   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -1.0675    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.7984   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.5770   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    1.3640    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.3265   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.3329    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    2.5892    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -0.5562    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8111   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -3.0769    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    1.5254   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.1216    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.1147    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    1.2797   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    1.4428   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.5443    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -2.1281    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -1.1428   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.5299   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.3729   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.1957   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.7265   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.7493    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.6713    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    0.5227    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.8724    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    3.2273   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.8375    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.5335    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.2550   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -3.4454    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -3.7830   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625    1.6826   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.9336   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.5049   -1.4131 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  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  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
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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>
520909

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 0.14
13 -0.28
14 -0.3
15 0.14
24 0.15
3 0.14
35 0.15
36 0.15
6 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 10 11 hydrophobe
6 1 3 5 8 12 13 rings
7 1 2 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0007F2CD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.918

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339348708615308817
10702982 57 18054475206014359138
12138202 97 18267025144670180708
12326174 3 17916863508841643454
12423570 1 13876183458168610490
12524768 44 17836949045176978000
12725867 57 17764005992128301693
13299463 15 18121531035684302815
13464514 151 18123467185377332301
13571099 52 18341602720326764349
144361 1 16754700939731554330
14761567 1 17831330240143266263
14817 1 8108441575302233655
15490181 7 18338799038674678811
15852999 172 18187914050411667305
15881359 60 17771343363938421967
16945 1 18339360751825043113
20511035 2 18040989678640696392
20871998 184 17263855070455318793
21947302 44 18338234843417878245
23526113 38 18197523781938300670
23559900 14 18340502067303194646
2748010 2 18336834202953549633
4175511 318 17980771755045262124
4175511 376 18269545057690568845
5084963 1 18199209410436006998
7364860 26 18194951951326669347
81228 2 17473836494008943099

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.65
2.68
1.5
1.98
0.88
-0.35
-1.82
-0.38
-0.63
0.18
-0.4
0.18
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.504

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
