NMPC 674-Bicyclo[5.1.0]octane, 8-(1-methylethylidene)- (535068)
  -OEChem-12012308263D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.0450    0.7850   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0451   -0.7833   -0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0542    0.0003   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.5433    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -1.5435    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    1.2973    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.2967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -0.0004    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.0004    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.2740    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.2724    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.2767   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.2730   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.6116    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.3164    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.3189    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.6115    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    1.3165   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.1262    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.1266    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -1.3134   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -0.0016    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.0002    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -1.3165   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -1.3126    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -2.1653    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    1.3156    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    1.3090   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    2.1643    0.1490 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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
535068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.16
10 0.14
11 0.14
12 0.1
13 0.1
2 -0.16
3 -0.08
4 0.09
5 0.09
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00082A1C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340764931163276857
12251169 10 18410853231398850962
12382932 28 18264770029036215458
12932764 1 18410301306462941572
14325111 11 18411418388691370036
15076042 46 18341331089557391096
15775835 57 18341901800305713433
16945 1 18410578387577325743
17804303 29 18266183833702218390
17834069 15 18409730616820307754
20528008 55 18412257354786595097
20653085 51 10879720917559559526
20871998 184 18200881789329020503
21501502 16 18412823594853640270
22445834 79 18115020793103402322
23402539 116 18201146694738290319
23552423 10 18187087294919059822
2748010 2 18049176470870674535
29004967 10 15357694210299484038
369184 2 18411978065858385413
5084963 1 18339082588167897240
75552 356 18336830887143585163

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.81
1.76
0.81
1.68
0
0.05
0
-1.15
-0.21
-0.12
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.705

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
