NMPC 707-Cadina-1,3,5-triene (91750420)
  -OEChem-12012308473D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.0817    0.2872    0.5048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1615    0.5003   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191   -1.0696    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.6172    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    1.5043    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.2552    0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895   -0.7506   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -1.9704   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    1.2137   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -1.1723   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    2.2592   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.0664    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.5925   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -0.0327   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.3950   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    0.2388    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.7809   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.4092    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.2651   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.9749    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.3897    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -0.6717   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -2.8059   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -2.1315   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    2.6794   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.0801   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.5508   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.9016    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.5029    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.4426    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -3.5355   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -3.9055    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -4.3906   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.2296   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    2.9041    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    2.1054   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    3.1071   -0.8498 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  5  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  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91750420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.14
10 -0.15
14 -0.15
15 0.14
2 0.14
22 0.15
23 0.15
24 0.15
3 -0.28
34 0.15
5 0.14
6 0.28
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 11 12 hydrophobe
6 1 2 3 6 7 8 rings
6 1 3 5 9 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0578001400000001

> <PUBCHEM_MMFF94_ENERGY>
30.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266458715655937079
10967382 1 17906454329271904739
12138202 97 18192147320281037726
13140716 1 18339927013134790561
13380535 76 18340482365396689698
13538477 17 17901093441619855104
13583140 156 16878493652517506497
13897977 150 18337952260524357829
14648413 74 18191873323132390323
14817 1 17263513027997545688
15042514 8 17976822304540179450
15490181 8 18336265729640368170
15669948 3 17975975685192560032
16945 1 18195809806297698042
18186145 218 18270970029139854413
193761 8 18410861000884465142
19868273 325 17329153975313042038
20510252 161 18053671553103500712
20559304 39 17978793402708150283
20588541 1 17981333600906952859
21501502 16 18411134740397715749
21524375 3 18261103106112453745
22344851 341 18341888546136955691
2255824 54 18265621974269401229
22802520 49 17841179919177108492
2334 1 18411703209531811969
23402539 116 18053647355410683879
23419403 2 16256110379814423848
23526113 38 17344354595040143872
23552423 10 18339641123200724479
23557571 272 17261053515398159636
23598294 1 17759239991690565698
25 1 18118694222680707143
257057 1 17185023969505290267
2748010 2 18410303505454730471
305870 269 18336819810417628184
3071541 158 17975979760736696508
3071541 236 18119235410040367834
3091708 16 9409142772720869178
350125 39 18337967734985466299
63268167 104 17905053551553083283
7364860 26 18125997165969549091
7832392 63 17908420260584227901
81228 2 17763752391426337738
84936 182 18129654193115165977

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.67
3.52
0.87
0.99
2.18
0.05
-3.87
-0.24
0.05
-0.28
-0.51
-0.23
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.915

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
