2756
  -OEChem-04262404053D

 33 33  0     0  0  0  0  0  0999 V2000
    0.7415   -0.8471   -0.0546 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.8242   -0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.4189    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.2409   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.1733   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.1848   -0.3706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.9999    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.4380    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -1.0055    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.6218    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -1.7246    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.8388    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.0502    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.4451   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.2054   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.9036   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    2.1494   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -2.0651    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.4929    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.0300    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -2.6263    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.2308    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -2.3386   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    1.6063   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.3703    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.9143    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.9260    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    2.2707    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.7215   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    1.3761   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -0.3106   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -1.8500   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -0.3994   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2756

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
666
6
171
536
314
97
426
38
416
425
56
149
660
152
173
107
43
675
492
480
539
260
127
180
399
20
193
261
67
650
137
87
623
468
651
143
238
234
587
671
1
8
192
303
636
221
491
154
219
29
207
585
557
2
28
310
14
229
70
211
432
629
151
371
210
308
165
27
206
540
95
3
474
203
430
226
543
135
348
402
32
322
354
23
423
178
138
202
19
681
489
86
243
33
51
46
427
5
431
415
110
360
186
158
37
401
125
615
213
547
544
204
25
100
346
477
280
39
442
52
58
111
483
74
57
227
519
91
106
388
7
493
498
508
646
45
198
11
674
145
104
599
269
181
649
26
312
79
9
129
655
69
41
16
112
613
664
118
304

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.46
10 0.23
11 0.37
12 -0.33
13 0.18
14 0.04
15 0.55
16 0.25
17 0.62
2 0.03
24 0.27
25 0.4
29 0.15
3 -0.82
30 0.4
4 -0.57
5 -0.51
6 -0.7
7 -0.56
8 0.05
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 5 donor
1 7 acceptor
3 2 4 14 cation
4 3 5 6 15 cation
5 2 4 8 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00000AC400000004

> <PUBCHEM_MMFF94_ENERGY>
32.408

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334848382006556777
10670039 82 18187369796625089052
12596602 18 15430042092582005632
12670546 177 17988643025238128119
12916748 109 18334580152418823819
13081056 2 18341894112319508642
14123260 362 17968107399268404090
14251757 17 18272086110841188336
14251764 38 18410580608128925420
14528608 73 18408880754635899303
17834072 32 18264772047813632961
1813 80 13686298001936335883
20300324 65 18412262822717611439
20645477 70 17418104204603520054
21652331 79 18411133666909216313
221357 26 18272088305210545969
235170 7 17703796889962631959
23557571 272 18130793339328175407
26918003 58 11025793210826959558
351380 180 18412824698385928828
351380 3 13398633848513790958
4028521 119 18408039606644157115
5281201 14 18130794438586641030

> <PUBCHEM_SHAPE_MULTIPOLES>
323.82
13.25
2.43
1.01
1.78
1.9
-0.01
0.85
4.69
1.5
-0.46
-0.58
-0.22
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.125

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$