8630
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.3361   -2.3222    0.0930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.3881   -0.1299 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4170    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.2609   -0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -2.6012    0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.3020   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.2793    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.0148    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.3543   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -0.2270    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.0898   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6326   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    2.3822   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -0.4332    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.7709    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -3.3777    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.6360    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8630

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.63
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.18
3 -0.65
4 -0.57
5 -0.9
6 0.09
7 0.1
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 12 anion
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000021B600000002

>  <PUBCHEM_MMFF94_ENERGY>
43.5678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977099059653332141
12423570 1 9619313836302198061
12716758 59 18412546513428071824
13380535 21 18265066751130800985
13380535 76 18339071584419441447
13380536 305 17977952276165182591
14614273 12 18261375785033000757
16945 1 18337390538688730157
193761 8 18410291367935427587
20511035 2 18117572733858433623
20871998 184 18127133201951770143
21040471 1 18409448046632302269
21501502 16 18337388232175468583
2334 1 17617097349065547661
23552423 10 18260834773862379782
23559900 14 18271534092459983462
2748010 2 18264212409337454005
5084963 1 18056775431615896818
5255222 1 18411141316008528648
53812653 166 18341332180400229384
7364860 26 18054501400877446598
81228 2 18264768938314871785

>  <PUBCHEM_SHAPE_MULTIPOLES>
233.97
3.81
2.72
0.72
0.85
1.43
0.01
-2.05
-0.26
-0.03
0.24
-0.24
-0.18
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.752

>  <PUBCHEM_SHAPE_VOLUME>
138.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
