43356732
  -OEChem-05072416083D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.1398   -1.8530   -0.0948 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.1921    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    2.2582    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.6135   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    3.0614   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.3317    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.2427   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.7083    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.3270    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -1.1308   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    1.1308   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.2204    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -1.1144    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    1.5485    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.4351    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -1.9984   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.0538    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.9206    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    2.0896    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    2.3262   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.5875    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.6685   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.5779    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    1.8651    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    2.1383    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.4467    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -1.6883   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -3.0531   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -1.9310    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -1.3264    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -2.9985   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.7801   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    3.3028   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.4877   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.2034    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43356732

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
16
20
13
17
8
5
11
2
9
4
14
3
6
19
7
18
15
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.18
12 -0.04
13 0.05
14 0.18
15 0.71
16 0.18
17 -0.15
18 -0.15
19 0.81
2 -0.28
21 0.37
3 -0.65
30 0.15
31 0.15
35 0.5
4 -0.57
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 5 19 anion
5 1 7 8 9 10 rings
5 2 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0295923C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9149

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18188204411496787454
10498660 4 18411418397207237252
10608611 8 18339922593671640154
10616163 171 18341049614528322623
10670039 82 18335151920794828588
10906281 52 18342190972734431695
12107183 9 17615118893897940330
12403260 363 18337103484781981026
12596602 18 17095798940508824064
12916754 54 18271812276421308130
13533116 47 17241321352854598123
14528608 73 18411419552848962710
14787075 74 18263078980073749859
14790565 3 17981048518796549977
15196674 1 18411418418698008435
15927050 60 17117481515893260525
15961568 22 18261678168412207812
17492 89 18339079289765694754
17844677 252 18410300181239889558
20510252 161 18341895173350744643
20715895 44 18047179757618249869
21049683 271 18046630281440849133
21065198 57 18266458698460509846
21267235 1 18411707568839766986
21623110 236 18411144657836340265
21652331 79 18411699919660735690
21709351 56 18338229350392369654
23227448 37 18338232661590621645
23352939 185 18130229362761513339
23402539 116 18410567371255691623
23557571 272 18201446895060495302
23559900 14 18199181785438870386
245318 6 17026578185551017796
34934 24 18338793421632772667
350125 39 18410293584655146742
351380 180 18409727340177206826
4214541 1 18339078173094452306
474 4 17676773192666347540
5104073 3 18410292497385161851
5281201 14 18130515137148452902
633830 44 18408600357875698422
67856867 119 18335975420459281402
7097593 13 17465929476444667690
77779 3 18411981338697701274
9709674 26 18126850399999437839

> <PUBCHEM_SHAPE_MULTIPOLES>
386.98
11.19
3.09
0.7
4.17
1.12
-0.04
1.42
-0.84
-0.29
-0.21
0.24
0.18
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.904

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$