NMPC 709-cadina-3,5-diene (91723677)
  -OEChem-12012308473D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.7943   -1.0775    0.8330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4694    0.0482    0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3785   -2.2302   -0.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0430    0.1921    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.1135   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -2.4093   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    1.3034    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.9185    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -2.0497   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    1.2933    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.3215    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    1.3441   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    1.2099    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.5005   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.5856   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.3632    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.2248    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -3.1614    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.3193   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.8901   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -3.1826   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -2.7756    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    2.1846    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.8943    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.7959    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.1250   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -2.0338   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -2.8837   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    2.2000   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    0.3760    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    2.1365    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    0.3902    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.0678    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4050   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.5131   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.8210   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    2.7315   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    3.4655   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    2.5391   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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>
91723677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
11 -0.29
12 -0.14
15 0.14
2 0.14
29 0.15
30 0.15
4 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 7 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 1 4 8 10 11 12 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>
0577979D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268990877875768911
10608611 8 18263926536198525489
11680986 33 18265616489881130930
12423570 1 18267593574743292090
13140716 1 18266182721052332201
13380535 76 18408036308030172080
13897977 150 18266177219368076033
14120999 15 17621580036391990503
14614273 12 18128535057902665586
14648413 74 18120377553566193449
14817 1 18123770886867361551
15219456 202 18337395928920237625
15279308 100 18191030006034931692
15490181 7 18342173388420728162
15775835 57 18202004360361583563
16945 1 18261124009813047027
17990270 104 18051413963837423987
18186145 218 18130233657317735408
19868273 325 17905896133704881304
20511035 2 18337672997060185162
20525323 117 18194113238671379592
20871998 184 18265901430854050009
21296965 12 18410856568461832759
21501502 16 18338241449251600851
21524375 3 18410291419295284577
21947302 44 18192708934652545593
220403 375 18408878512483388891
22889148 1 17774152543169668175
2334 1 18410297990637640209
23402539 116 17840013379884100742
23419403 2 17104783861916120950
241688 4 16611955158975828787
25 1 17904204728555529477
2748010 2 18338527343290716513
3060560 45 17695613070509425031
3071541 158 18048045077442444166
5255222 1 18200314458186827123
5939293 188 17472125181485460528
69090 78 18343015631370200377
7364860 26 18053377704288995808
81228 2 17765995382378136826
9862522 239 18263622036013001680

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.57
2.88
1.13
1.21
0.52
0.27
-3.03
-0.44
-0.55
0.82
0.05
0.14
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.841

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
