NMPC 1480-sesquisabinene B (90658542)
  -OEChem-12162311033D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3170    0.5317    0.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7627   -0.9135    0.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972   -0.1898    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    1.3678   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.8746    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0147   -0.9491   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3742   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.7120   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.2722    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.9569   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    0.6023   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6095   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -0.6589    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    0.5298    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.9869    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -1.6833    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -0.4751    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.0819    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    1.8872    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.1338   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.1824    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    0.6899   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.3015   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.1861   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    1.5526   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    3.0380    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    2.5014    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    2.3888    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.8816    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.8767   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    1.5300   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.5212   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.5539   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    0.5293    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    0.4881    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.4877    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -2.0932    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -2.0623    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -2.8331    0.0073 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  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  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
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  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>
90658542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
69
27
44
55
24
81
79
33
46
90
29
53
87
78
36
59
15
42
65
8
48
5
77
43
20
50
38
63
68
35
91
84
9
74
23
6
70
32
52
18
40
13
80
41
37
2
71
30
49
88
11
73
39
72
22
16
54
89
19
75
7
51
60
93
12
85
82
28
1
83
10
57
21
62
58
14
31
86
66
25
26
92
34
64
47
61
56
76
67
17
45
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.3
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
18 0.1
2 -0.06
29 0.15
3 -0.2
30 0.15
33 0.15
4 0.09
5 0.09
6 -0.18
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 hydrophobe
3 13 14 15 hydrophobe
4 5 8 11 12 hydrophobe
6 1 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
056756EE00000003

> <PUBCHEM_MMFF94_ENERGY>
28.529

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18272084976705603196
10646746 165 10303819782489054351
11086676 242 16917068854210396320
11615756 56 9583519832471660759
12006461 19 18335703909701435923
12119455 92 9439410090181720944
12138202 97 13046241458528090088
12162725 195 11959732694206622027
12633257 1 15267344028652484179
128620 24 15068342319618875159
12932764 1 17385995135902879525
13296908 3 18271799142542893309
13464513 79 17751082629119779323
13533116 47 18197777903002012759
13571099 52 10519992581872306789
13705890 14 18334571309734990254
13922767 16 10519718781922954948
14251732 17 10735614452673188118
14251764 30 17988661686982196046
14252887 29 18340763853020847761
14897335 6 8142075464508439372
15061688 2 9295286127487880823
15239191 94 18187078442996919323
15375462 189 18272087261612361093
15527383 91 17561075900011176954
16945 1 15864073178022723004
18186145 218 17822005402413477317
18511873 20 14261356868234654687
18522851 12 18059007405623375391
192875 21 12535343494052287435
193927 3 17987524702323807910
19422 9 18410860975151039045
19766037 51 18409449176319432039
19784866 135 18129661868289821210
20231682 184 12107791804542379554
20281475 54 18408884061945145151
20339313 130 18059860588107854844
20361792 2 18059560404200952973
20442098 301 18127686252406845079
20645477 70 18337933676042606607
21713013 43 17967530164412349991
231179 274 8286191778166569670
23382010 3 12901553463585577413
23402539 116 14635143482965637654
23503958 8 18341620347421407467
23557571 272 17750771338169084852
2871803 45 17604139415627869803
328317 168 7925618999709854695
351380 180 11167940234539944027
4175511 71 17988926716771560289
449060 23 17603583058464669655
6049 1 18262503853967289437
81228 2 17912056401135247953
83771 10 18411418401491655190
94968 8 18113897221047630795

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.63
1.93
1.35
4.28
0.11
0.04
4.16
-0.05
-0.11
0.27
0.03
-0.17
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.952

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
