24761624
  -OEChem-04252402083D

 37 39  0     0  0  0  0  0  0999 V2000
   -5.2108    3.8094    0.5951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -3.0741    1.6455 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -3.3716    0.8158 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.4900   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -2.6126   -1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.4531    0.0255 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0170    3.0466    1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.7278   -0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    2.6729    0.6253 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.2019   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.0496   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -1.3034   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.0016    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.6720    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.8042    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.8859    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -0.0332   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.2953   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    0.4381    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.3235   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.3247    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    1.1294    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.4579   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.4370   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329    2.3751    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    0.8870   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -1.9548   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.9779   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -2.3467    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -0.9806    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.3767   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.7600    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    1.0505    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    3.4218   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.7641   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.5494   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -2.7249   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24761624

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
15
7
3
10
16
12
9
13
8
5
14
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.44
11 -0.14
12 0.62
13 0.12
14 0.58
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.24
20 0.08
21 0.13
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 -0.15
29 0.15
3 -0.38
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.57
5 -0.53
6 -0.52
7 -0.52
8 -0.42
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 6 anion
1 7 acceptor
5 2 8 12 13 14 rings
6 11 17 18 22 23 25 rings
6 16 19 20 21 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0179D51800000001

> <PUBCHEM_MMFF94_ENERGY>
69.8728

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188198905316961703
10670039 82 18043253655309561084
11405975 8 18334853918319894570
11595378 159 17313374673299572627
11720765 8 17772190796100113446
12173636 292 18334008423774211311
12633257 1 18115567319365315824
12788726 201 17537455276337314391
12925494 130 18048876300245495233
13590594 115 16611681385429718579
13878862 14 17537416450397806045
13944108 23 17473265375355214069
13965767 371 17459449101186674782
14251757 17 18272370918453856256
14251764 38 18267015236344405832
14790565 3 18266181639211521261
14848178 5 8790594893271272201
14848178 96 18336537261620420549
14955137 171 17610607627596321210
15142526 21 18261956250427382337
151778 21 18046340838845993635
15238133 3 18338230445682668522
15295992 7 18261115127705076370
20465049 17 18050015397762950759
20626108 58 10014996739626526455
21133410 62 18194701280230797569
21756936 100 18410289177623465071
21859007 373 17911511323490525888
21864079 5 18338504271037599801
22182937 141 18408886260952427019
23227448 37 18410291432565301679
23557571 272 17970915685384660438
23559900 14 18412262796948587254
23845131 108 18114463337125257179
2637199 183 18263366888806039790
312425 83 17989487450331537678
469060 322 16443621419665932263
5081480 168 17700731447639971236
5104073 3 18113611326718488746
5252454 2 18041278768494254454
57527585 21 18052807337064179212
633830 44 18340197488885054335
7288768 16 18040994081177373249
7399639 24 18053945340315961866
7808743 9 18041006188943381716

> <PUBCHEM_SHAPE_MULTIPOLES>
511.2
11.35
4.86
1.35
1.61
1.25
-0.05
10.22
0.65
2.2
-2.04
-0.51
-0.22
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.422

> <PUBCHEM_SHAPE_VOLUME>
289.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$