73400
  -OEChem-04242406493D

 90 95  0     1  0  0  0  0  0999 V2000
   -0.0658   -3.0132    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -2.1078   -1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -3.9017   -1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -3.4902    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.9223   -2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    3.7973   -2.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -0.2790    1.6017 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.4274    2.8084    1.7963 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0405   -0.6216    1.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3319    2.1782    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3571   -1.5039    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.6576    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -1.3812    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    1.9636    2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.6722   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    0.6668    2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -2.0017   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.0593    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    0.6936    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    2.8258   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.8787    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    0.1147    2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -0.0601   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.1235    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.5117    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -2.7908   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    2.5856   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.4495    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.6785    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.4459   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -3.1266   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.1392    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    1.3370   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    2.4524    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    3.4943   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.4566   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    2.1059   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    2.1411   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    3.2714   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.2338   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    3.2184   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    3.0436   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -4.2124    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -2.2704   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -3.2274   -3.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -4.2926    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -1.1880    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    2.3657    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2129   -1.1047    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -2.2807    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.4745    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    1.7535    3.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.8063   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -2.5137   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.0384    3.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.8726    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.2921    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    0.5005    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    3.9042   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.4498   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -1.5499    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    0.9885    3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410   -0.6977    3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    0.4039    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    0.4604   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    4.5869    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    4.0543    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    4.8191    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -3.1544   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -1.9954    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.6237    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    2.6108    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    4.3884   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.7542   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    4.0059   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.3545   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    3.9494   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -4.3721    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -5.0721    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -4.1223    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756   -2.8269   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -1.2954   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -2.8371   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -2.6464   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -3.9793   -3.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -2.5721   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -4.0979    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354   -4.1008    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -5.3437    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    4.3928   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 43  1  0  0  0  0
  2 30  1  0  0  0  0
  2 44  1  0  0  0  0
  3 31  1  0  0  0  0
  3 45  1  0  0  0  0
  4 32  1  0  0  0  0
  4 46  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 42  1  0  0  0  0
  6 90  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 26  2  0  0  0  0
 18 28  2  0  0  0  0
 19 25  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 27  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 29  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 30  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 31  1  0  0  0  0
 26 69  1  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
 28 32  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 33 37  1  0  0  0  0
 33 71  1  0  0  0  0
 34 41  2  0  0  0  0
 34 72  1  0  0  0  0
 35 39  1  0  0  0  0
 35 73  1  0  0  0  0
 36 40  2  0  0  0  0
 36 74  1  0  0  0  0
 37 42  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73400

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
525
373
498
29
272
125
319
67
109
25
33
37
537
159
287
304
218
107
315
278
515
220
273
202
28
161
350
599
482
348
135
85
112
452
591
541
375
193
55
90
126
331
506
607
110
473
554
98
18
70
123
284
333
43
9
13
517
291
414
559
24
430
248
475
512
433
327
536
51
495
377
404
532
524
268
361
100
324
165
176
605
528
130
266
425
326
487
510
262
60
31
497
16
552
30
64
111
547
457
540
314
82
26
143
399
478
27
256
198
124
317
353
54
157
508
344
555
41
432
104
563
483
95
520
565
325
596
413
609
502
254
322
48
15
81
530
496
544
283
294
371
303
68
47
415
99
156
168
521
557
74
381
93
247
424
464
440
302
177
409
519
346
10
378
369
603
75
575
134
118
115
32
359
368
94
171
196
396
137
40
293
435
78
154
22
594
364
386
108
288
71
79
338
230
318
57
23
148
398
204
226
242
160
527
332
347
405
21
260
468
52
444
337
428
297
514
138
385
300
251
345
411
207
492
535
259
72
572
11
265
4
19
56
562
20
114
77
87
178
577
458
282
49
189
128
441
229
190
17
219
199
587
499
3
358
455
91
35
263
2
1
200
145
239
264
163
421
113
42
223
227
340
336
34
564
448
122
453
484
136
459
132
258
80
127
8
121
187
209
50
140
36
6
39
387
245
139
152
5
173
63
372
501
38
238
106
551
97
456
211
379
58
269
76
407
172
534
149
84
382
321
102
598
179
429
214
249
299
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.36
10 0.41
11 -0.14
12 -0.14
13 0.27
14 0.27
15 0.14
16 0.14
17 -0.14
18 -0.14
19 0.14
2 -0.36
20 0.14
21 -0.15
22 0.27
23 -0.15
24 0.27
25 -0.14
26 -0.15
27 -0.14
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 0.08
43 0.28
44 0.28
45 0.28
46 0.28
5 -0.17
6 -0.53
61 0.15
65 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.81
9 0.41
90 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 8 cation
6 11 17 21 26 29 31 rings
6 12 18 23 28 30 32 rings
6 25 33 34 37 41 42 rings
6 27 35 36 38 39 40 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00011EB800000007

> <PUBCHEM_MMFF94_ENERGY>
187.4407

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.102

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 17338695485600329623
10462674 296 18121779688890391206
10842077 115 18049684569375603624
11513181 2 18200317761439229822
12422481 6 18334587819816304993
13947930 73 17828744172300637778
14705955 166 17774454861929557049
14840074 17 18263082266329918939
14950920 106 18060142015877297297
15001296 14 18117004475072045089
150020 26 18263370196125718554
15406563 185 18056503830552995253
15406563 42 17409353418479252744
15484559 13 17033831315497430565
20764821 26 18189879955965093582
24941158 1 17489295435107785224
463206 1 17536586675126074033
50080093 196 18120361310216833434
508706 21 18187086143735890803
57816373 69 18202570553078831549
6823239 73 18114182982787214728

> <PUBCHEM_SHAPE_MULTIPOLES>
901.48
13.41
6.42
2.93
2.98
1.55
-0.07
2.4
4.78
-2.51
-1.83
-0.12
-0.7
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1961.888

> <PUBCHEM_SHAPE_VOLUME>
492.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$