637511
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.8627   -0.6946    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.1496    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.1153    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.2859   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    1.2438    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -1.1575   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.2834    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    0.1074   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.6951   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    0.4094   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    2.0256    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -2.2802   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -1.2710    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    2.2282    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -2.0423   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.2075   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.6960   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.2560   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637511

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.03
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BA4700000002

>  <PUBCHEM_MMFF94_ENERGY>
25.3492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11959730464723027968
12032990 46 18337677532841120395
12932764 1 17703788171574652870
13024252 1 15719392841497437961
13380535 76 18340769256264182063
14144814 61 18408040702135104674
14325111 11 18410293614297931116
20201158 50 18060140933492199622
20645464 45 17988932158325760519
20871998 184 18129949004271038775
23402539 116 18201429273389785749
23463225 33 18335419028646692086
23552423 10 18116714212555414373
3248919 1 16988574510575322976
369184 2 18411419535521315705
57812782 119 18202280303694691060
6333449 129 18343300370822775277

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.89
1.32
0.62
4.72
0.01
0.01
0.26
0.03
-0.69
0
-0.01
-0.01
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.986

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
