5287686
  -OEChem-05092412303D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.2317    1.7691    0.5151 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    2.1332   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -0.5396   -1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -2.0488    0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -1.8131    1.1466 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7385   -2.5069   -0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.8551    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.2266    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.0666    0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7154   -0.2117   -0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4998   -0.2084   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6478    0.8353   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.1126   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.3312    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.0461   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.4909   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.9209    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.6567    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.0287    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.2388   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.1978   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.9952    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    3.1714   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.0085   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    1.8796   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    0.7237    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    2.3681    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.0037    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.2578   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    0.4601   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.4736   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    1.7726    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.0401    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.1195    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    2.7589   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -1.0727   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5287686

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
6
5
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.33
11 -0.11
12 0.28
15 0.66
18 0.91
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
4 -0.57
5 -0.9
6 -0.9
7 -0.9
8 0.23
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 16 17 hydrophobe
3 3 4 15 anion
3 5 6 18 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0050AF0600000002

> <PUBCHEM_MMFF94_ENERGY>
59.5003

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18337393716748310238
10922523 26 18189899699396905653
11132069 177 18340486763432768481
12173636 292 17916872313989181409
12553582 1 18200027477595279943
12932764 1 18336837385371283152
13140716 1 18268712710140018571
13296908 3 17418375791942886192
13380535 21 18341346491146545281
13538477 17 17773890709025875209
13693222 7 18340210691393079736
14178342 30 18342173345487113896
14223421 5 18411138043259299295
14614273 12 18408877447621799245
15775835 57 18336559221767034341
16945 1 18187932819213249832
18186145 218 18338803312140446228
200 152 18201431519404421797
20525323 117 18343863329287003537
21069387 34 16698905805536617911
21501502 16 18411983516208898323
21524375 3 18264774449042937348
2334 1 18411700971785382979
23402539 116 18116980268668110710
23557571 272 18060411417605544944
23559900 14 18199175197317351458
23598291 2 18268717099480459158
2748010 2 18339925917786267287
2871803 45 18339642342707744703
3082319 5 18411419492455578847
312423 11 18337679624268770979
3248919 1 17844802603420795161
353137 74 18337673134551678353
58051976 378 18409162250934296830
7364860 26 18201157629556292026
74978 22 18193840344807198195
7832392 63 18269283378065625152
8030462 33 18342457040840232915
9709674 26 18411696556701810823

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
6.39
2.45
1.21
0.31
0.5
0.06
0.15
-0.97
0.16
-0.1
-0.12
-0.2
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.84

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$