3120
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3002   -2.5606    0.1702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -0.2351   -0.3563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.1157    1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -0.2101   -0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.1154    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.7757    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    0.2489    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5548    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.7831    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.1396   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.2177   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -0.8884    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.4496   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.1139   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    2.0856    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.3422    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.8262   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -2.0284   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -0.6534   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.4383    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.4392   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -0.6068   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    1.1091   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.2434   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3120

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
6
4
2
10
8
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.3
11 0.3
12 0.18
13 -0.15
14 0.18
15 0.37
16 0.15
17 0.15
2 -0.18
24 0.15
3 -0.57
4 -0.66
5 -0.55
6 0.12
7 0.69
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 donor
6 6 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000C3000000009

>  <PUBCHEM_MMFF94_ENERGY>
52.3099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18262235500231367951
11578080 2 17630578207604831625
11806522 49 18342737438186334180
124424 183 17313097558126085232
12932764 1 17917711266677128824
13862211 1 18409448051908737218
14251717 144 18410855482009342614
14289901 80 15626214728427636970
14576447 43 18342168998911716238
15375462 189 18130796645872751451
15757776 16 18410007728447901262
16945 1 18409733962990228016
18534176 82 16588025740470659441
19422 9 17774733033695795989
19433438 38 17967805042197760175
200 152 18342735239047001581
20201158 50 18259987071682134666
20279233 1 17676490548820248387
20645477 70 18335135392916368254
232386 152 16988838419025075405
23402539 116 18271246032823744956
23402655 69 18336261258753707437
23526113 38 17822287946773910578
23557571 272 16515696562728676137
23598291 2 17986400983595336091
2748010 2 18049161073444625132
581208 293 18411698816033599264
77492 1 17846784017889812217

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.02
7.05
1.84
1.13
1.1
0.67
-0.12
1.93
-1.27
-1.33
0.06
1.22
-0.03
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.478

>  <PUBCHEM_SHAPE_VOLUME>
167

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
