NMPC 1479-sesquisabinene A (90659096)
  -OEChem-12162311023D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3008   -0.0572    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5556    0.2563    0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3778    1.1834    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.0537   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -1.1897    0.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6233    0.4873   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    0.0396   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -1.0661   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.5037    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    1.0547    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.2452    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.3343   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    0.3700   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.3263    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    0.4659   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.3468    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.2069    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    2.1501    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.0007   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.7426   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.1432    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.6832   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.9832   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.9006    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.2010   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -2.6689   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -2.5745    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -3.3380    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    1.3819    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    1.2011   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.3691    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    1.0983   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.3765   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.2587    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -0.5026    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.1844    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924   -0.4024   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.3716   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    0.5035   -2.0822 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>
90659096

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0567591800000004

> <PUBCHEM_MMFF94_ENERGY>
28.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409163321061668145
11031198 65 18408606941785847115
12251169 10 15936127482173509971
12507557 5 16950282927480425973
12707595 3 10952045650268763079
14943859 89 18410012160611447186
15048467 5 18260545676009938660
15775835 57 18410852174515279055
16945 1 16486704670603797330
18186145 218 17989204833220436753
18222031 100 8718547177420501442
19050596 39 14851608782501556285
200 152 14620799301087063405
20233049 118 18259700107985477100
20645477 70 16486984959578632884
21054139 6 18267570472652790383
21501925 9 8574710195819894183
231179 274 18410289198944956861
23402539 116 18271518792900348972
23402655 69 16773803579911810809
23557571 272 17916305124655073599
23559900 14 17096371627211653571
25 1 18272090504444778546
26918003 58 14418131820824980909
276578 36 18335138687319931538
2916195 48 18270956955185585160
3060560 45 17775280551826468079
4047638 21 18341898502224439012
42 15 13334735721986708357
4990 188 17703792517902234567
54040823 5 16774080674290697294
633830 44 18201439202789781941
81539 233 18113335284537920275

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.1
1.43
1.24
10.1
1.03
-0.12
-4.15
-0.91
-0.8
0.26
0.15
-0.15
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.042

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
