11902892
  -OEChem-06042102483D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.6683   -2.8110   -0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.5162   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.6841    1.1721 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3786    2.3755   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.1343   -0.3115 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.2287    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.1585    0.6421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9553    0.8624    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.1750   -0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9102   -0.6861   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775    0.7920   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -1.4819    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -0.8399   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.0702    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6635    0.4601    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.5455   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.6971    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -1.1784   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -2.0881    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.5566    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.8769    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.1179   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -1.2237    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -2.1482    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9143   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2420    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.3560   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.1914   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.5166    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -1.0399   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -2.7396    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -3.1274   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11902892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
26
24
22
10
5
23
16
7
12
15
17
18
19
6
14
25
4
8
13
11
21
3
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.5
12 0.3
14 0.28
15 0.57
16 0.91
18 0.45
19 0.45
2 -0.57
3 -0.9
32 0.4
4 -0.9
5 -0.91
6 -0.66
7 0.56
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 16 anion
5 5 7 8 10 11 rings
5 6 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00B59FAC00000002

> <PUBCHEM_MMFF94_ENERGY>
36.9615

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412539938176234544
10922523 26 18411424998820060062
12138202 97 18340201903805420878
12173636 292 18337947896510622285
12491281 212 18339648836714244040
12500047 106 18339075995672698820
12716758 59 18413102844752416259
12932764 1 17749384841500916704
13024252 1 16732980959857011267
13296908 3 18059858376610926644
13380535 21 18338806619587147490
14144814 61 18260263044995584704
15219456 202 18272651251417346776
15309172 13 18190467064771853705
15669948 3 18335412491458534850
15775835 57 18187646834531421417
16752209 62 18335966628418639519
16945 1 18335692879760988387
17134986 127 17973995151012718269
18186145 218 18270118985675493416
19049666 15 18202279191324548528
20510252 161 18412825806730247065
20524608 308 18413106151977636167
20645477 56 18411981360214677544
20645477 70 17346601829577510534
20871998 184 18340493352002323199
21296965 67 18048877687155129563
21501502 16 18409163295059801074
21524375 3 18119240671628220553
23402539 116 18271800268257082255
23419403 2 16680284833317937101
23557571 272 18197499725700017566
23559900 14 18270680849878050958
25 1 18126568903373297408
2748010 2 18192435169189669087
6049 1 18131068298644514400
6333449 129 18411698764145741008
69090 78 18341890779767830191
7364860 26 17978232986743709724
74978 22 18411979144190809816
81228 2 18264204875901513579
93112 12 18412826872056099020
9709674 26 18343023298277610302

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.09
2.39
0.96
5.21
0.27
-0.1
-0.37
0.47
-2.33
0.36
-0.05
-0.09
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.396

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
