NMPC 1667-γ-gurjunene (90805)
  -OEChem-12162313083D

 39 40  0     1  0  0  0  0  0999 V2000
    1.4698    0.4989    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0215    1.8513   -0.2805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6943   -0.7060   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.8841   -0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102    0.1107   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -1.3870    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3792    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.3276   -0.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3497    1.3514    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -0.7495   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.9423   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -3.1883    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.2999   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.0688    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   -0.1779   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.5251    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.7168   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.6372    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    0.3199   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.0411   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -1.8569   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.5872    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    2.9212    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    3.1269   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.8566   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.9149    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.8424    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -1.6704   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.7039   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    3.9042   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.0719    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.9528    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -3.5779   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -3.0529    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.5560    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.4125    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.8603    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -0.6334   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    0.3804   -1.8482 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 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
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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>
90805

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
10 -0.29
13 -0.28
14 0.14
15 -0.3
28 0.15
3 -0.28
38 0.15
39 0.15
4 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000162B500000005

> <PUBCHEM_MMFF94_ENERGY>
30.4488

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.173

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339642347076486804
10980938 120 18268429207991465285
11471102 20 18410568496389033893
12553582 1 18193849149469374467
12696612 119 18342467992959377964
13140716 1 18268428121227531218
13380536 305 18339083803944231612
14251717 144 18340477976066688031
15219456 202 18187927360768629073
16945 1 18411705386911406446
17990270 104 18410291372119241873
19591789 44 17689727779892225280
200 152 18200581519691298119
20201158 50 18335137579350185963
20559304 39 18412827971298720900
20645476 183 17610629991543434380
20645477 70 18335692897426095815
21501502 16 18051976909469367794
22112679 90 17274532252232790333
2255824 54 18411981390147365406
23184049 29 17833266420127634418
2334 1 17908420599570191646
23388829 49 18272927211244761653
23402539 116 18270103618319659158
23419403 2 17552026837620966313
23526113 38 18114733829501372011
23552423 10 18412266116588515701
257057 1 18049993403166576778
2748010 2 18054223233225962238
528862 383 18264765639363419328
54173680 148 17474668352260314590
6338986 31 18195795280977038703
7364860 26 18341048605221395156
77492 1 17560807675277521525
81228 2 17834958572648619297
8272917 22 18412267268050948013
8809292 202 17689722960881351594

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.21
3.14
0.88
3.87
0.27
-0.07
-1.17
0.28
-2.5
-0.24
0.55
-0.08
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.518

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
