16274
  -OEChem-04242403323D

 37 38  0     1  0  0  0  0  0999 V2000
    3.5525   -2.6077   -0.0990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.5742    0.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    0.5620   -0.0894 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    2.5635   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.9418    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.4690   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.8864   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.6312   -0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.5123    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.7510    1.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.6714    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7993   -1.3822   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5749   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.3709    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.9991    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.2138    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.7001   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.8421    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -1.8911   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.0678   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.4339   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -0.4911    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.6260   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.3454    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -1.1946   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.5685   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -2.5156    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.5079    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -1.1075    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    0.2354    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.5466   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369    1.0412   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    0.5282   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.9124    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.9629   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.7099    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.1027    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
7
6
9
3
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
11 0.72
14 -0.01
15 0.1
18 -0.15
19 -0.15
2 1.45
20 -0.01
21 0.18
26 0.42
27 0.4
3 1.45
34 0.15
35 0.15
36 0.42
37 0.42
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.91
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00003F9200000001

> <PUBCHEM_MMFF94_ENERGY>
40.1781

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.899

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260822726310471838
10906281 52 18189632677238230152
10967382 1 18410012173791819646
12236239 1 17704076200988163235
12403259 226 18264483980388793844
12403259 415 18342167865647011368
12516196 113 18131629006883352761
12788726 201 17703516480607465113
12916754 54 18267305326793130730
13140716 1 18051405464355309554
13533116 47 18341050718646375002
13862211 1 18408598188653053811
14787075 74 18336263556466174155
14790565 3 18121787385076607660
15081414 286 18410582785713741477
15196674 1 18410010992723188575
15375358 24 18259985993856515251
15536298 74 18341613689857978134
1601671 61 18411981394579469585
16945 1 18338801216766241418
17349148 13 18186799188639431494
18769570 83 16660915591986612293
18785283 64 17680163047086677653
200 152 18272649035008558647
20645477 70 18411982420950715598
21267235 1 18338807732121171502
21279426 13 18265049129149004807
21421861 104 18041832900911810370
21501502 16 18268717117066497266
21792934 111 18339350856605378913
22182313 1 18262503798005685372
23402539 116 18340761628307156623
23402655 69 18341326726203057839
23557571 272 18411145701270423548
23559900 14 18410008806648502126
25147074 1 18266753389526149178
2748010 2 18338799988463636646
2871803 45 18336264561414648942
312423 11 18270129993692484266
34797466 226 15769498745694555057
34934 24 18340480161862552895
350125 39 18340207389095888058
3545911 37 18408888438269120742
4072396 5 18335687356702136274
4340502 62 17022619788549435355
5104073 3 18338797788933882179
5283173 99 18042114367678407285
5374978 207 18410568479446795018
537710 114 18410858793059960181
59755656 215 18410576159133325726
9709674 26 18408890603143855294

> <PUBCHEM_SHAPE_MULTIPOLES>
403.32
11.16
2.33
0.99
3.89
0.01
0.23
0.68
0.11
-1.28
-0.17
0.29
-0.34
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.317

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$