NMPC 704-Cabreuva oxide D (21603104)
  -OEChem-12012308463D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.7752   -0.4341    0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -1.0177   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7307    0.3581   -0.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9044   -1.4677   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.3861   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.8866   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2707   -0.9655    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.9037   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.5984    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.9835   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.6355    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.4726    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    1.0113   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.7566    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    1.0286    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    1.2988    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -1.7614   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.2329   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.6368    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    2.3265   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -1.9370    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2480    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    1.6907   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.4969    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.2869    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0943   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.3178   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.9550   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -3.0061    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -3.4720    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.3157    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.6132   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.4645   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    2.0575   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.8226    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.4889    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    1.7915   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    0.2305   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.9934    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.2590    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 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 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 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>
21603104

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 -0.28
14 -0.29
15 0.14
16 -0.3
23 0.15
3 0.14
35 0.15
39 0.15
4 0.28
40 0.15
6 0.42
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
3 4 10 11 hydrophobe
6 1 2 3 4 5 6 rings
6 2 3 7 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0149A32000000001

> <PUBCHEM_MMFF94_ENERGY>
46.2279

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18335423443593582152
12423570 1 15884993650579147711
12491281 212 18131067117269830392
12592029 89 17971173851810563493
12808571 1 18129944477047999672
13024252 1 15719382962761388511
13172582 1 18262525788243671141
13214271 11 16515400759767712900
13380535 21 18408893919085071338
13764800 53 18131642191763045328
14614273 12 18261103110296586615
14617773 55 18120945163464094476
14817 1 11699259184034339479
15309172 13 18263365806526749449
15534591 1 17774727467623986705
15775835 57 18408324367429410088
15906896 17 18341898519357251223
16945 1 17901381199664214859
19837323 101 17918001567948555207
20510252 161 18269835474657366346
20525323 117 18339922731210787982
20653085 51 15841543072357096145
21041028 32 17762916754342249707
21339142 149 17703782635103521029
21501502 16 18342450427086937086
21524375 3 18271525273884588241
21731228 192 18338527334858985857
23236772 104 18261387892524637554
23402539 116 17988353871202374695
23419403 2 15550195770036107815
23557571 272 17557118895175715002
23559900 14 18341895195922709788
25 1 16199601168535789257
2748010 2 17825948113687728708
276578 36 18057619663204032913
427121 178 17842030752219564963
430814 3 17773041856332483717
5845 1 11553406969376278319
6442390 28 17631475422399529979
81228 2 18267022936882949487

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.32
2.28
1.49
4.62
1.17
-0.03
-2.83
-1.06
-1.44
-0.15
-0.97
-0.02
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.124

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
