40729454
  -OEChem-04192416053D

 33 35  0     0  0  0  0  0  0999 V2000
    1.4871   -0.4526    1.6528 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -3.4814   -1.5390 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6188   -3.9599   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.0800   -0.6991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.5686    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.6481    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.7131    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.8662   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.0537    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.2520    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.0953    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    1.4398    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.7796   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    2.3370    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    2.5063   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.3255   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    1.1442    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -3.5522   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.6047   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    2.4233    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.6536   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -3.6744    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -3.1807    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.0326    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.3128    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.9197   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    2.9094    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    3.2088   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   -0.4820   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.9858    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.7842   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    3.2394    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    3.6494   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40729454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
28
30
17
40
39
31
20
42
33
35
10
29
4
7
27
14
21
26
34
38
22
15
25
23
24
13
18
36
16
19
9
12
3
41
8
11
5
6
37
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.18
11 0.03
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.91
19 -0.15
2 -0.9
20 -0.15
21 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.09
6 0.33
7 0.04
8 0.23
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
5 1 4 6 7 8 rings
6 11 16 17 19 20 21 rings
6 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
026D7B6E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17544534834245660841
11370993 70 18410567396793282792
11582403 64 15837278118609091890
11640471 11 18113892809921279544
11725454 13 16771798157002942752
121448 382 18130217276359791701
12173636 292 18339077219405951916
12539773 59 16813517076565776887
12788726 201 17905594850571597302
13134695 92 17615687337035521863
13149001 5 17903099753998891771
133893 2 18196380208383505043
13583140 156 17415554583362748544
13681431 1 17766289677753247599
14250199 8 18051689945967499537
14508225 48 17190093259249083902
14713325 29 16597096754196945814
14955137 171 17191535316515538443
1601671 61 18120651340936709130
16752209 62 18122331634710370851
1813 80 17405434295429374839
18785283 64 18192732050198240107
18981168 100 18118145609728994665
20510252 161 18267592488369702241
20671657 1 18123193403108606765
20715895 44 17609189292515494957
21304303 282 17909792704155774388
21524375 3 18334009531711593761
22149856 69 18271525292262365817
22907989 373 18049447238040274829
23419403 2 16166168267252228330
23557571 272 17481712270456056240
23559900 14 18054774106031995003
23598288 3 18044934825282886002
26353 1 16832331988191463726
350125 39 18337127691117525595
4017518 198 18130496463158833230
474 4 18262792952785068473
532947 4 18269560442770357942
6443956 14 17834955274350950186
7364860 26 18125435307074984035
81228 2 17550957321907758931
84936 182 18200025136431909073
9981440 41 18411129251656456465

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
6.59
4.61
1.39
0.11
4.87
0.03
-7.88
0.6
0.25
1.13
0.32
-0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.867

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$