NMPC 719-campherenone (5315646)
  -OEChem-12012308503D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5015   -2.3362    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.6298    0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9309    0.0354    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847    0.4526   -1.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1205    0.8880    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.1956   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.0612   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.2805    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.1663    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    2.0947    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -0.1168    2.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.2311   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.5440   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.1769    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -1.0025    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.1570    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.8182   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    1.8112    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    0.3394    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    0.8516   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    2.2746   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.6603   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.2857   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.0176    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.2500    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    2.5856   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.7120    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.1616    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.8477    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -0.5380    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.7927    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.3032   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.0043   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -1.5225   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.2330    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.9511   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.4615   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    1.8281    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    1.6590    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    1.0278    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
11
15
18
7
23
20
17
12
3
5
21
6
19
14
16
9
2
10
13
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
3 0.06
34 0.15
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 14 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00511C3E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.9126

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18113904845031098294
11132069 177 16988839480388230788
11315181 36 17346310484771234346
12423570 1 13631444733190472191
12507557 5 17917985105898202664
13024252 1 17022625264996448173
13214271 11 18201720673613924060
13296908 3 18408322207387641364
13693222 15 18411421743514236026
14142880 1 17130998551031235889
14289901 80 18260268594504865508
15309172 13 14979956982256182356
15534591 1 14057817419290629151
16945 1 18187357727946380557
18186145 218 17676480658064498964
19050596 39 18343582937143120272
200 152 18409161117321393518
20279233 1 18341615884754857342
20645477 56 18260546671603471133
2306618 200 17703786985842075384
23402539 116 18341605980734619069
23419403 2 17487601156287487963
23559900 14 18410848842511986592
27216 239 11024107663611903830
4175511 318 18260547784015539389
4921388 177 16370735824388574762
5104073 3 18343298185117036530
9709674 26 18129664093447072566

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.6
1.67
1.45
12.51
0.11
-0.37
0.95
-0.67
-0.74
-0.11
-1.17
0.02
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.527

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
