NMPC 708-Cadina-1,4-diene (6427091)
  -OEChem-12012308473D

 39 40  0     1  0  0  0  0  0999 V2000
    1.2252   -0.3265    0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0482   -0.2505   -0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.9466    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    2.3016   -0.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8014    1.0420   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    2.2214    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.5474    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.4883   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.0289    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    3.6334   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4854    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.2155    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.4874   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.6259    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.7469    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -0.3890    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.1777   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0366   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9506    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.3099   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.2584    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    3.0897    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -2.4665    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.4331   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    1.9563    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.7309    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    4.4744   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.7373   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.2714    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.1230   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.6813   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -2.4158   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.4271   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.8763    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -2.6032    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.5224    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.6911   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -2.8964    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -3.6311   -0.1492 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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  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  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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
 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>
6427091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
11 -0.28
12 0.28
15 0.14
2 0.28
24 0.15
25 0.15
4 0.14
5 -0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 7 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 2 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006211D300000002

> <PUBCHEM_MMFF94_ENERGY>
21.8953

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17616528901179421829
10967382 1 17834113426263974283
11578080 2 17532069692396382244
11680986 33 18340484568925850689
12382932 28 18341322362162740344
12524768 44 18342174483574059287
12553582 1 18409454665261756179
12696612 119 18339641268907924170
12716301 132 17905872691905353080
13140716 1 18410854352163892779
14178342 30 18196648721117579873
14790565 3 17907883715848065152
14817 1 12884739521225303790
15502708 68 17618501425255936123
16752209 62 17975693883455365695
16945 1 18193841444244966471
17990270 104 18266742565744404491
193761 8 18410853286985928053
19868273 325 18410581651715742359
20510252 161 17910668765941875504
20559304 39 18123192569694956315
20645476 183 17540555521397309246
20645477 70 17834674177775233527
20871998 22 18412831312773078454
21501502 16 18411138068986866163
21650355 55 18336530634601901506
22445834 79 18123755511164042155
22802520 49 17123673462948953174
23184049 29 18409444773925361962
2334 1 18339079401339054423
23388829 49 17839452637749285983
23402539 116 18125985101949610381
23419403 2 17411004704919158433
23552423 10 18121785203506826207
23557571 272 18056481652175334638
23598294 1 17975136435508057706
241688 4 18409448076733925473
257057 1 18337095847965891459
2748010 2 18412539933516984605
3071541 236 17831288407293444568
33824 294 17616813675118965723
43471831 8 17905323279662584960
54173680 148 18265609888421470786
5902787 121 18408318891314615178
598444 67 17766567845567976719
7364860 26 18054235598283813463
81228 2 18268146448671638697
8272917 22 17834120019566820607

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.46
3.68
0.9
0.2
2.37
-0.09
-3.66
0.67
-0.92
-0.1
0.55
-0.26
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.99

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
