2242
 OpenBabel05082101303D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.6116    1.4334    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.6344   -2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    3.5968    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -2.7215    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -1.5068    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.1297   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.9444    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    1.7904   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7738    0.8597   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.0744    0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4141   -0.3575   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.5987   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.3886    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.5680    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.5228   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.2820   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.6456   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.4049   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -1.6199    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -2.5867    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.9140    2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.6286   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    1.4354   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.5371   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    1.2201    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.9006   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.0546    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.2090    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -1.5939   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    0.6230   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    1.3083   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.7340    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -3.5785   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -1.3611    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -3.4635    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    2.5643    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    1.0517    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    2.4446    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -3.4282    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  6  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  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
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2242

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
564
638
55
522
16
355
288
471
219
194
306
42
677
166
102
402
229
8
187
51
630
192
130
264
11
115
170
110
48
311
104
483
293
200
14
160
279
135
574
339
239
46
31
458
266
125
487
28
538
56
85
161
670
106
357
436
235
144
13
149
40
60
548
164
50
201
18
162
651
26
101
370
557
247
36
72
336
657
484
654
186
363
41
171
6
143
20
3
627
460
203
185
158
552
602
612
371
113
284
15
409
503
209
4
390
393
27
373
296
99
88
297
174
307
59
461
408
476
24
7
399
136
680
66
562
663
248
383
152
343
57
567
375
98
17
523
368
197
37
44
386
509
172
9
462
467
463
123
86
294
582
438
208
433
62
639
108
407
39
127
321
147
78
423
65
231
290
309
2
676
151
679
566
71
448
35
154
425
23
328
646

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.33
11 -0.14
12 0.57
13 0.66
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.57
20 -0.15
21 0.28
25 0.37
29 0.15
3 -0.57
30 0.15
31 0.36
32 0.36
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 19 anion
6 11 15 16 17 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000008C20000027E

>  <PUBCHEM_MMFF94_ENERGY>
64.2599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18341891879094796179
108231 29 18048307044709162892
11578080 2 17899671708466141917
12400797 245 17461749219182110145
12788726 201 18201709605710607665
13027679 85 18266166417614737653
14081887 123 18126256814254647864
14787075 74 17758666034068345268
14817 1 11966480585797203841
15001771 113 18335411383251269559
15375462 189 18115864272913771459
15881359 60 17385731291619200016
16752209 62 18341044143003355293
16945 1 18269850833507733869
18981168 100 17984706606132956111
23419403 2 16106345269766912366
23557571 272 18270397321115876950
23559900 14 18337098086588312572
2818148 4 18119271474891710990
35225 105 17631444562721703577
392239 28 18123172761654298384
427121 178 17128206865602291353
6992083 37 17829031131539167658
7364860 26 17549257490084540183
81228 2 18202292398296664717

>  <PUBCHEM_SHAPE_MULTIPOLES>
392.86
4.98
3.43
1.64
2.57
0.81
0.08
-1.13
0.58
-1.86
0.96
0
0.46
-1.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
812.317

>  <PUBCHEM_SHAPE_VOLUME>
221.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
