23236
  -OEChem-10171913563D

 36 40  0     1  0  0  0  0  0999 V2000
   -3.2842   -1.4287   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.1003    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.7967   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    1.6730   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -3.1182   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    1.9747    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    3.2152    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.9439   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5049    0.0404   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0832   -0.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525    0.3205   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.2761   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.7193   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.3558   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.6612    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.3229   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.9313    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.0484   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.3333   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.4392    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    1.1418    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.9522    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    2.0447   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -3.6708    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.0485   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    2.4780    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -1.9559    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.9457   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -3.3576   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.5645   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.6289    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    1.4265    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.2889   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -4.4229    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -2.9123    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -4.1673    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 21  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.56
11 0.08
12 0.08
13 0.03
14 -0.17
15 -0.29
16 0.14
17 0.03
18 0.08
19 -0.15
2 -0.36
20 0.06
21 -0.07
22 0.49
23 0.71
24 0.28
26 0.15
29 0.15
3 -0.68
32 0.15
33 0.4
4 -0.23
5 -0.36
6 -0.57
7 -0.57
8 0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 17 anion
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 8 9 10 12 rings
5 14 16 17 20 22 rings
5 2 8 10 15 21 rings
6 4 11 13 14 17 23 rings
6 9 11 12 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00005AC400000001

> <PUBCHEM_MMFF94_ENERGY>
87.7171

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.717

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040729043114435115
10382601 240 18266753393188120474
10411042 1 16825024656280085510
10493431 412 18340488958261276968
10906281 52 18340502148833550812
10967382 1 18410853222782659486
1100329 8 18339924917597094152
11578080 2 17025429981256072799
12035759 4 18056732503687358215
12236239 1 17846497015918030021
12390115 104 18197515106426368944
12403814 3 18186519908517843765
12422481 6 17976795629194461506
12553582 1 18194397788950493922
12592029 89 18408608032617915418
12644460 14 18263086513383213898
12788726 201 17688580980981255378
13140716 1 18338520853732392945
13583140 156 16878207719375304892
138480 1 18050566244804831302
14022349 108 18338237037967143275
14178342 30 18198324325361817890
14223421 5 18334859377275717819
14466204 15 18410564081584614512
14790565 3 18337964466901093084
14955137 171 18265353758109830520
15196674 1 18412544335974598374
15209289 33 18341050799843928517
15309172 13 18408887356010981245
15442244 35 18413106182290268572
15475509 35 16880779344414062659
16945 1 18338228263343241045
18186145 218 18342176648480267100
18219364 16 18335133164086980069
19591789 44 18410573946908488062
200 152 18130495414795630405
20028762 73 18128535058051236159
20510252 161 17908704273765401771
20739085 24 17908446665768844329
20905425 154 17980198591659318846
21267235 1 18412270523383294966
21421861 104 17973165024276576458
21524375 3 18411981407359110503
23184049 59 18408889533438158988
2334 1 18194680599281926860
23558518 356 18049156971508530590
23559900 14 18273495672659244382
238 59 17830974067306198157
335352 9 18412545375710060326
350125 39 18267306611009418769
352729 6 18049440640986949182
392239 28 18265629851983727971
474 4 18410857680810941769
5104073 3 18411415155071458018
58807428 26 18409440397765098954
6138700 20 18339646621334532654
633830 44 18201722838435580228
7364860 26 18340487742585409926
81228 2 17545868786489150779
9709674 26 18269840976822053334

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
8.2
3.36
0.9
0.42
1.48
0.11
-3.05
1.32
-2.03
0.4
0.74
-0.04
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.192

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$