NMPC 665-beta-Sesquiphellandrene (12315492)
  -OEChem-12012307133D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.5730    0.1420   -0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2990    1.3180   -0.5585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4659    0.5602    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.8970    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.4829    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.3868   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    2.4163   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.9289    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -0.7593    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.7712   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    0.3816    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.9889    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.9057   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2498   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.0994    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.6841    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.9819   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    1.5187    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.6691    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    2.3116    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.7595    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -0.1352    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -1.4182    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -0.4704   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    2.9154   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    3.1993   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    2.0647   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.1434    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.4773    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -1.1162   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1486   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -0.9825    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.1893   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -0.3603   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.8269   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.8488   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -2.7370    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.8443    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.6892   -0.1207 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  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  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
 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>
12315492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
32
17
42
26
31
38
36
41
34
44
25
27
19
40
43
30
12
46
37
22
14
16
7
33
29
35
4
11
39
45
13
24
3
5
20
8
23
9
2
10
6
18
15
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 -0.3
13 -0.28
14 0.14
15 0.14
24 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.29
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
3 13 14 15 hydrophobe
4 2 4 8 11 hydrophobe
6 1 3 5 6 9 10 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>
00BBEB6400000001

> <PUBCHEM_MMFF94_ENERGY>
21.3609

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16805323309667390917
10618630 7 18335417963357516204
11140007 195 16773526473111869574
11543360 7 13334730245818977545
11578080 2 17629447952664376273
12119455 92 12895073985823385889
12251169 10 17131833187672454988
12553582 1 18342166748654866622
12596599 1 18131915970354183018
13296908 3 18334564750644767348
13533116 47 18057039323529669819
14252887 29 18262513809601007944
15276787 5 14908179716612847854
15375462 189 18272930505948940346
17349148 13 16487252201482240477
1813 80 18340784675428623852
19766037 51 18187370921679595418
20291156 8 18202565047220836706
20339313 130 18115305704011835909
20361792 2 18408038532934163596
20645477 70 18338510953706110039
20671657 53 17458337554987007172
20711985 344 17896588497267164604
20871998 22 18335695061673212776
20871999 31 17530966851931476901
21524375 3 9079113354180192404
22445834 79 17988922314060264584
2255824 54 18128535062535359976
23500284 214 9871742499204016324
23557571 272 16733250314388702508
2871803 45 18261394425613227098
31174 14 18131060571961633304
328317 168 12540705842188597702
4072396 5 16630536141819736691
81228 2 18041544841718962516
83771 10 18413390917247344752
90316 7 16773804701161929009
94968 8 18410294718326273738

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.71
2.07
1.36
0.37
0.69
-0.04
-5.23
-0.22
1.07
-0.23
-0.18
0.1
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.864

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
