2363688
  -OEChem-06192423173D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.5924    3.2701   -0.1542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.0076   -1.0813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -3.1971    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    2.0516    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -2.7416   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.1224    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    0.0983    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -0.9693   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    1.4093    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.7258   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.6528   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.5853   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.8298    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -2.3510   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.2023    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.2821    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.0957    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.5346   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.7604   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -0.7753    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.8583    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -4.1246    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2363688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
5
9
7
2
6
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.57
14 0.63
15 0.35
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.29
22 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.55
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 5 14 anion
6 7 8 9 10 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
0024112800000001

> <PUBCHEM_MMFF94_ENERGY>
43.9892

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270674380976944848
10967382 1 17691119340632588561
12173636 292 18410007736937966756
12553582 1 17330272183092076782
12716758 59 18341046414777297480
13140716 1 18193553604163698811
13380535 21 18123193403013914529
13380535 76 18339635659654456671
14648413 74 17761209917338051201
15042514 8 18336546139623867483
16945 1 18409724088475201697
18186145 218 18059573551338562584
193761 8 18123463878805811189
20510252 161 18271803553316518929
20645476 183 18187655678174850710
20645477 56 18412544344865661696
20671657 1 17765708023454615897
20711985 365 18265893747199657846
20871998 184 18054791946814842407
20871998 22 17617667990952455547
20871999 31 18340218435852078556
21501502 16 18122616159477540157
21524375 3 18188763934092427057
22802520 49 18199474448825888496
2334 1 17833827553129995795
23366157 5 17682120967599106811
23402539 116 18270667788212240455
23526113 38 17703784843117410680
23526114 1 18051409565558557495
23557571 272 18050290563949772212
23559900 14 18272374127928244380
25 1 18196372507190807372
2748010 2 17979908633763235731
305870 269 18192710038311564569
3071541 12 17691685584878699353
3071541 158 17182779866278241909
3084891 72 18126000469263792280
3091708 16 9415048237057569651
43471831 8 18336257934333001747
54173680 148 18265049326248307019
7364860 26 17836639730496684501
74978 22 18409727408970503936
81228 2 18123459746672778353
81539 233 17972878055873325725
8809292 202 18340771537081297938
9709674 26 18272086162612403694

> <PUBCHEM_SHAPE_MULTIPOLES>
289.84
5.68
3.42
0.76
5.47
1.51
0.08
-3.19
1.01
-2.4
-0.17
0.45
-0.04
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.633

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
