162297
 OpenBabel05082101313D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0961   -2.1735   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.2090   -0.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.0486   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.9922   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.6682   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.1270   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    0.0144    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    2.5064    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.3355    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.5667    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.2842    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    0.1833    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.3224    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.7430    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -2.0392   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.1349   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.5300   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    1.6282    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    2.9817   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.0059   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    1.5716   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    2.8998   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.2109   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.1679    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.7157    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    3.5060    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    2.6007   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -1.8670   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.9442    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.4748    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    2.0670    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.1697    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.4209    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.3119    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    0.3122    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -2.6252   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 15 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162297

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
11 0.18
12 0.18
13 -0.04
14 0.05
15 0.33
2 -0.57
36 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000279F900000015

>  <PUBCHEM_MMFF94_ENERGY>
17.3206

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17473817806832779349
12400797 245 17535466255570848171
12696612 119 18115588299890309497
14251711 518 16245759087624275185
14251745 187 18338801096111680648
144361 1 17972626508028150088
14761567 1 17180242206415667133
14817 1 10820802693674040011
15775835 57 17620201261431819872
15881359 60 17758363620703826473
16945 1 18339633456309593771
20511035 2 18190728933159587040
21947302 44 18409725166696628947
22721475 48 18336831866480823501
22802520 49 17764597520862987799
22889148 1 16256213716690726558
23419403 2 15730731060868874044
2748010 2 18261959651698621365
2803657 2 15885715604327202805
2897 32 15955554001658615433
57483677 51 18187651365611168340
576247 118 18053124846679268061
84936 31 17775013383618019623

>  <PUBCHEM_SHAPE_MULTIPOLES>
297.84
3.75
2.89
1.47
2.02
0.51
0.02
0.57
-0.64
-0.94
0.7
-0.17
-0.28
1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.443

>  <PUBCHEM_SHAPE_VOLUME>
176.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
