15553
  -OEChem-04242422213D

 14 14  0     0  0  0  0  0  0999 V2000
    1.7535    2.2182   -0.1482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -1.4367    0.1440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.7388   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.7041    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.9726    0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.1601    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.2201   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    1.8040   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.0011   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.3693    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.8618    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.8819   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.4472   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.2070   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15553

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.49
11 0.63
12 0.15
13 0.15
14 0.5
2 -0.18
3 -0.65
4 -0.57
5 -0.62
6 0.4
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003CC100000001

> <PUBCHEM_MMFF94_ENERGY>
28.3933

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339629062579214178
12524768 44 18337678610724716463
12716758 59 17906171746035532087
14128692 85 18409457967975010221
161256 15 18337963388431200493
16945 1 18192994820550269141
17990270 104 18411703179372140814
19021347 11 18047471402681384516
193761 8 18410013234490843437
19973954 147 18411700958900571945
20645477 70 18338230600534106455
20653091 64 18333731342374367056
20871998 184 18272363131683442543
20871998 22 18412553097708200423
21040471 1 17616252481352974524
21501502 16 18409450310380897041
23552423 10 18260269663471641861
23559900 14 17621600511187529462
241688 4 18122630452780606856
2748010 2 18408600379334249301
528862 383 18191862546653334009
7364860 26 18342744065083780908

> <PUBCHEM_SHAPE_MULTIPOLES>
213.39
3.86
2.25
0.73
1.86
0.51
0.01
-1.25
-0.3
-0.9
0.24
-0.23
-0.17
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.976

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$