2821245
  -OEChem-09202606113D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.7238    2.8540   -0.4838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.5108    0.7541 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.4022   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.4065    0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.8855    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.0910    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.6266   -1.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.1893   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.0975   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.3477    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.4849    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -0.3495   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -1.1165   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -0.0280   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3293   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.4904    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    1.1909   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.0873    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    1.3504   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -0.9278    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    0.2909    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.7818   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.1664    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.5292    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.3938    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.4887   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -2.0730   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.4013   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.6305   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    2.0169   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -2.0601    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311   -1.7521    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440    0.4006    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.1376    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    1.8322   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    0.6549   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2821245

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
486
346
2
153
130
122
14
135
385
297
101
64
12
279
237
77
275
7
88
345
219
397
427
164
46
287
165
17
366
29
80
195
354
45
318
5
33
440
128
75
3
309
477
25
270
131
247
23
258
500
9
21
56
296
61
151
208
343
158
471
120
439
92
198
368
20
444
119
52
281
464
450
104
205
178
81
263
26
466
116
59
121
115
69
51
267
329
452
32
162
360
49
328
380
253
332
243
11
499
365
138
140
94
388
124
169
22
6
522
40
224
68
98
34
193
4
468
186
226
83
67
57
73
10
96
82
187
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.24
11 0.26
12 0.08
13 0.29
14 0.12
15 0.57
16 0.81
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 -0.15
21 -0.15
22 0.28
26 0.15
29 0.37
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 0.05
7 -0.57
8 -0.55
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 8 donor
3 6 7 10 cation
5 6 7 9 10 12 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B0C7D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5422

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16515684446800124406
10670039 82 17703794674044798793
10730089 173 18408887330283440445
12091667 2 18410013260687720311
12236239 1 17675922097214141882
12596602 18 17603303747808909705
13402501 40 18059853969531824361
13533116 47 18201157646779021790
13668630 136 11887954354209943517
14251764 18 17022904570550476646
14341114 328 17313103030204492779
14729087 3 18341892987027702852
14849402 71 16806178786108032828
14933364 13 18410295813004597604
15183329 4 15697998518353049533
15238133 3 18113905965685351004
15461852 350 18272363201273033063
155225 5 18194964037714008129
15716309 27 14201394997313758715
16079462 125 17989481943930249610
20281389 69 18410572889987622832
20645477 56 18201998846119733567
21033648 29 17988068011243571674
21756936 100 18408318900421546823
21792961 116 17774734086980758878
221357 26 16702303429731946280
22224240 67 14923944587567916408
23198884 109 15339119048550005739
23559900 14 16128082459929196538
2916195 48 18343298180621517435
29717793 49 13614248100754507640
3545911 37 18060140959162010287
3663271 9 17385441012233839521
4073 2 17967540085734504730
465052 167 11458426825815844586
5104073 3 13768465536872822436
559249 180 10735876167280719301
5758199 1 16805606988584803632
59682541 35 12035734245465388700
59755656 520 18335978744179178951

> <PUBCHEM_SHAPE_MULTIPOLES>
425.92
22.15
1.76
1.2
6.3
0.5
0.38
11.57
-0.49
-3.91
-0.16
1.7
0.08
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.051

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$