24761366
  -OEChem-05072413383D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.1970    0.8648   -2.4310 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -1.6968    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.1630   -2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.4456    0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    2.4000    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    0.8548    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -1.2421   -0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.4937   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.0295    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.9765   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.8126    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.6003   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.4732   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    1.2780   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -0.3026    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.7100   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -2.6616   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.1637   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.5765    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.4306    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    1.4351    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -0.5502   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    1.1901    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.6267    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -3.2464   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001    1.2656    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.0809    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    2.4985   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.0608   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    1.0311    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    0.2178    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    2.0049    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -1.0009   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    2.1028    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -4.1839   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.5763   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -3.4546   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    2.8227    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24761366

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.14
10 0.09
11 0.47
12 0.12
13 0.15
14 0.47
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.09
25 0.06
26 0.63
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.29
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 26 anion
6 12 18 19 22 23 24 rings
6 8 9 10 11 13 14 rings
6 9 10 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0179D41600000001

> <PUBCHEM_MMFF94_ENERGY>
110.9698

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 12180140812101084449
10688039 33 16153702102947908596
11640471 11 18337682987391330261
12107183 9 18338226090765308762
12236239 1 18334852852803404114
12403259 118 18259991487573263553
12422481 6 17823130147027378461
12633257 1 16950286229945967857
12730499 353 14908180871642721653
12788726 201 17687196691161854422
13140716 1 17750234888537834416
13540713 5 17752767106940355734
13583140 156 17059493101457708914
13782708 43 14201390594967259616
13965767 371 18262236625238493029
14294032 229 18058738047525411839
14739800 52 17774994635985383921
14840074 17 17894633677467526036
15209294 21 18341325660687047896
15238133 3 18272647983179928184
15475509 8 18261970574481035228
17980427 23 18335137635379667253
1813 80 11458426833968046147
19377110 9 18411149035130234051
19784866 140 10303816488164651441
20261772 1 17968085456908262268
20511986 3 18336248103659100837
20715895 44 17972873667066011661
20739085 24 18189057490928237910
21033648 29 17845924247347370594
212916 134 18201714072291238672
21756936 100 17988064699770915296
22182313 1 17824243918215407902
23184049 59 17967812764548841494
23559900 14 17988378013276868652
23569917 315 18410572898916421231
23598288 3 17975704097152002310
25147074 1 17824545403302221710
2838139 119 17060327509580062873
3472631 163 17989485246918810417
351380 3 8862941676105411209
4340502 62 18343024380698799047
44802255 64 16628843010009584828
474 4 18335989679597833531
5104073 3 17824529993471338440
513202 73 17387955496996138890
59755656 520 18272362088264813678
7064713 232 18410849984192682440
86090 222 15069186649864854568
9981440 41 18341617031553901747

> <PUBCHEM_SHAPE_MULTIPOLES>
502.61
11.52
2.76
1.67
6.37
2.4
-0.62
-8.75
5.2
0.76
-0.41
-1.19
-0.52
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.223

> <PUBCHEM_SHAPE_VOLUME>
270.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$