19784130
  -OEChem-05132418483D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.1212    2.2528   -0.8984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    0.1041    1.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    0.2377    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.0559    1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -0.6051   -0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6754   -0.5259   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.6759   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.6543    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.3034   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.3790   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.7493   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.5808    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    0.3147    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.3420   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -1.6229   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.5578   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.5983    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    0.7507   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.5266   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.9113   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -2.4683    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.3284   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    0.3463   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.8368    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19784130

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
23
14
9
5
26
15
13
8
18
20
27
22
4
21
25
11
19
12
10
16
3
24
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.14
11 0.18
12 -0.15
13 0.66
14 0.43
16 0.15
17 0.15
2 -0.29
21 0.15
24 0.5
3 -0.65
4 -0.57
5 0.2
6 -0.14
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 3 4 13 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
012DE1C200000001

> <PUBCHEM_MMFF94_ENERGY>
30.9285

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17060340764328750508
11132069 177 18412267242149366263
11769659 78 14490473123116910779
12932764 1 18343300327672850383
13140716 1 18117566338762789411
13380536 127 17676212346555915277
13538477 17 17458632275642741558
13581323 91 18113611292263479354
13760787 19 15719400546558185651
13764800 53 18263923237806222781
15219456 202 18201152153214462014
15775835 57 18411132541554087810
16945 1 18333452058047287631
17844478 74 18408326566563246905
17846911 113 18408316692385882679
18186145 218 17917434189762603887
19026448 4 16988854881925001263
19026448 5 16272209669887265951
19049666 15 18199750232865469534
19422 9 16877948204597780332
19786989 88 17274814762080211550
200 152 14273736265388472137
20510252 161 18410571756206239209
20511035 2 17756410578878710655
20559304 39 17749111088806683278
20645464 45 18273490195447164518
21486144 27 17775569749185921079
23048698 100 16081090389509091398
2334 1 17830180460529364351
23402539 116 18336811074770919367
2748010 2 18045783386445644639
53812653 166 18341327816586505249
53812653 8 17968391090485169615
69090 78 18060128869071815023
7364860 26 18196927773643376094
77492 1 17022621974898492886
81228 2 18051409862138881751

> <PUBCHEM_SHAPE_MULTIPOLES>
280.11
6.63
1.62
1.29
0.13
0.49
0.24
0.34
2.1
-1.07
-0.29
0.54
0.2
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.143

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$