73674
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.5550    0.0154   -0.4398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.9752   -0.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -1.3371    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    0.2847   -1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.1813    1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    2.2047    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -2.3333   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -2.1075   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.9112    0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.1720    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.1048    0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -1.0049   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -0.0770   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524    0.6810   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    0.0324   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.9464   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    2.2387   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.1833    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -1.2489    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.0862    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    0.9546    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.0186   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    2.0444    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -2.4077    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -2.1188   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    2.6219   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.5957    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    3.1342   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.6292   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    2.7423    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    2.5968    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    1.6332    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -3.1009    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -2.1826    3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -2.8511    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -2.1249   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -1.2722   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -3.0388   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  2  0  0  0  0
 12 22  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 21 23  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73674

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
263
127
512
23
429
394
360
364
426
60
287
193
192
168
590
164
171
28
245
295
395
48
484
169
251
157
114
63
458
75
80
182
51
301
532
65
564
462
298
81
513
363
62
109
354
153
491
25
516
566
540
276
104
477
403
22
103
490
4
459
447
17
431
261
76
352
514
88
170
213
311
3
396
44
366
258
121
427
391
305
581
7
537
293
74
188
386
219
555
47
317
410
278
272
468
24
372
409
91
533
6
140
371
180
511
105
451
375
424
359
13
325
96
373
343
163
356
155
464
178
316
53
111
388
483
269
254
18
207
383
342
71
241
12
467
115
133
5
174
196
367
156
418
43
73
423
31
487
56
136
250
19
129
289
502
349
413
314
189
198
110
402
227
489
2
11
255
280
583
142
216
247
549
374
15
41
205
40
350
338
9
282
457
39
84
112
306
143
208
83
416
505
256
417
165
42
97
453
159
346
379
242
445
226
443
29
94
240
139
131
37
85

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.5
10 -0.55
11 -0.62
12 -0.62
13 -0.62
14 -0.06
15 -0.05
16 -0.15
17 -0.11
18 0.87
19 0.81
2 -0.08
20 0.74
21 0.48
22 0.7
23 0.14
24 0.28
25 0.28
26 0.15
27 0.42
28 0.15
29 0.37
3 -0.65
4 -0.65
5 -0.43
6 -0.57
7 -0.57
8 -0.36
9 -0.79

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
00011FCA0000007F

>  <PUBCHEM_MMFF94_ENERGY>
60.4709

>  <PUBCHEM_FEATURE_SELFOVERLAP>
51.731

>  <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18342728633435585280
11545043 162 18407761425881079623
12236239 1 16128650851721966037
12422481 6 16055776260151379293
12616971 3 16702305641829766798
12760667 363 17560518396186991572
13782708 43 18335422378658405866
14341114 176 18412545409896108269
15081414 286 18131070476451747056
15183329 4 18267581312659160420
15537594 2 17561079246244485292
17349148 13 15410889699769955565
17844677 252 18412829083642834436
20567600 75 18413386540401344397
20645477 70 18059855039632425446
21033648 29 18270664450864792217
21033650 10 17604715443762248532
21279426 13 18341047428299895550
21315759 148 18260831526793088786
21623969 137 18202286926529292086
21682296 61 18202286874900007591
220451 1 16877942702755165434
22061861 79 18272367547051981428
22393880 68 18261952955855468298
2303208 19 18411989065544190518
23081809 10 15357695288568507264
23402539 116 16660635267538669329
23522609 53 15984557722782935120
23559900 14 18341041956659552208
3004659 81 18339638946047950878
314194 84 17489580169458264732
4073 2 18259984881428018906
5104073 3 18335697217688533528
5283173 99 18336540526085910568
90127 26 18409444782467628889

>  <PUBCHEM_SHAPE_MULTIPOLES>
462.07
16.88
2.59
1.55
13.03
0.6
-0.39
4.14
2
-1.25
-0.33
-0.57
0.29
4.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
947.672

>  <PUBCHEM_SHAPE_VOLUME>
267.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
