NMPC 763-cis-chrysanthenyl formate (91710482)
  -OEChem-12012309183D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.7318   -0.4482   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.8234    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.7415    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.7297   -1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -0.0548    0.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5342   -0.9507   -0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8547    0.6372   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.4073    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.1496    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.1074    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.7141   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    2.3878    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.4404   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.5521   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -0.2682    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.9969   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.6171   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.8613   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.1574    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.2602    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.3156   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -2.8169    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -2.0021    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -2.5618    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    2.7387   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    2.1401    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    3.4095    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.3707    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.0411   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 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 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91710482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
2
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
11 -0.29
12 0.14
13 0.66
2 -0.57
25 0.15
29 0.06
5 0.12
6 0.26
7 0.14
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0577641200000001

> <PUBCHEM_MMFF94_ENERGY>
36.3222

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988922305438850303
11680611 10 18122921827630522072
12326174 3 18269284623674199647
12423570 1 17604135034534166902
13024252 1 14061244416603445342
13132413 78 18341891921939422361
137420 1 17399014444386469286
13898156 1 18048346390561826196
14344429 50 18129663135637261805
14817 1 17698168348211608013
15557651 10 17689455083876322581
16945 1 18189038928021328534
20653091 64 18055910137439835955
21524375 3 16907491270662290913
21930827 45 17268641897627622228
23419403 2 17761160593506570192
29004967 10 17967523571537167498
5084963 1 17759225685048780127
5337951 7 14273753836089104701
568465 68 18115589386385258066
68250623 7 18126009252392706794
68419 9 17902829316744675284

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.12
2.07
1.47
1.29
0.8
0.32
-1.54
-0.72
-0.12
-0.69
-0.12
0.35
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.397

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
