NMPC 1481-sesquiterpenes (667450)
  -OEChem-12162311033D

 36 38  0     1  0  0  0  0  0999 V2000
    1.3543   -1.3765   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.9844    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294   -1.7940    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.9007   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7637   -0.2525   -0.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175    1.3897   -0.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2764    1.5606    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -0.0663   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    2.1252    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    0.1974   -0.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6872   -1.1675    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    2.1044   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.5210    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.1067   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    0.8652    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.5015    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -0.8729    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -2.5449   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.6650   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -0.4595   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.3718    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.8322    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    2.1311    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    3.1840    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.0634   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.6095   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    3.1468   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    2.1250   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.5223    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    0.3335    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.9012    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.8562    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    0.6584    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.6519   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -3.0334   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -3.0942    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
11 0.66
13 -0.29
14 -0.12
16 -0.14
17 0.54
18 0.14
2 -0.57
29 0.15
3 -0.57
33 0.15
5 0.42
6 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 4 5 10 11 rings
6 4 5 6 7 8 9 rings
6 6 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A2F3A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.003

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18407762542509227467
10759866 29 18261122841998719518
10863032 1 18410857620523261040
10967382 1 18268993253013717566
11086676 242 18339374053254207019
11132069 177 18412829087800300777
11578080 2 17897140580879611237
11769659 78 18260548892122324074
12011746 2 18343866645096786165
12251169 10 18271809089460323515
12382932 28 18272093755539622027
12403814 3 18113899355493617125
12553582 1 18340764965549609886
13027679 85 18200313354665471281
13132413 78 18341618169292603124
13140716 1 18268432334553473243
13221675 6 18342461477641754518
14144814 61 18413392033490559234
14223421 5 18410290294383104926
14787075 74 18126848437552603384
15196674 1 18412266124977853867
15309172 13 18271532979040099523
15375462 189 18410580620960456234
15775835 57 18410864239057210656
16945 1 18198058282039051613
17804303 29 18271254918515111229
200 152 17988913501404551925
20510252 161 18130514058541838945
21267235 1 18339655523952183622
21501502 16 18411421704332178588
22445834 79 18410575123323299747
22721475 48 18411143566682142005
2334 1 18412546500469284575
23402539 116 18272081755939450775
23419403 2 15907075146905380943
23463225 33 18409735062085000925
23559900 14 18198339555700886534
2748010 2 18268433429775356588
34934 24 18340762732071248052
427121 178 15836250981612403457
5104073 3 18412265012702696338
568465 68 17489305265428024339
7097593 13 17900816051020348050
8809292 202 18336552603354228642

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.95
2.57
0.98
2.14
0.48
0.18
1.45
-1.39
-0.68
0.03
-0.11
-0.38
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.664

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
