154884286
  -OEChem-06142410183D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.1591    3.3790    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.1205   -1.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    2.1624   -1.8330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.8554    1.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.2272   -0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    0.3215   -1.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.4667   -2.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.9759    0.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.7156   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.3921    0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5914    2.6771    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.3003    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.2590   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.8117    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.4733    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.1471   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    2.6447    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356    1.1100   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.1504    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.1080    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.3929   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -2.4570   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -1.5372    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -2.9488    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -3.2499   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -3.8566    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -2.7049    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.2487    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    3.7071    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    2.5988    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.7147    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.3292   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -0.0389    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    2.5242    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    2.1495    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.4874    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.2150    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    1.3106    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.7076   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.0883   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    2.1593   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.6363   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -1.7357    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375   -1.1915    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    0.1521   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.4630    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.6217   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -4.0800   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -3.2621    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -4.6328    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -4.3349    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -3.7409    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  3  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884286

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
320
224
237
7
568
123
632
341
2
423
265
126
382
28
255
504
249
406
451
539
373
18
478
329
188
254
117
651
399
121
52
541
218
297
590
597
199
332
448
322
592
288
279
456
312
19
596
152
96
82
658
247
524
507
16
103
169
90
167
662
214
602
114
659
318
369
581
41
156
9
88
58
464
47
129
275
72
79
139
601
272
14
164
547
269
545
306
105
61
92
97
75
282
84
133
11
86
44
412
276
433
546
73
646
264
111
132
471
221
325
339
202
361
444
33
431
54
250
345
319
231
525
39
115
398
24
627
449
200
3
37
70
36
505
203
195
116
113
488
109
555
336
259
595
266
205
370
12
261
490
585
343
110
31
147
125
653
119
32
4
201
304
62
389
8
573
274
192
174
330
226
534
51
128
438
45
26
10
29
141
48
71
40
607
13
400
328
556
74
376
234
527
415
413
179
511
656
418
180
209
235
27
53
42
394
371
434
267
349
101
638
5
50
67
229
142
636
98
521
357
158
353
35
543
210
135
238
43
206
150
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 0.09
13 0.09
14 0.3
15 0.06
16 0.01
17 0.57
2 -0.21
20 0.2
21 0.14
22 -0.11
23 -0.2
24 0.37
25 -0.14
26 0.06
27 -0.18
3 -0.21
38 0.37
4 -0.73
47 0.15
48 0.15
5 0.51
52 0.18
6 -0.34
7 -0.34
8 -0.65
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 27 hydrophobe
1 4 donor
1 8 acceptor
3 12 18 19 hydrophobe
3 5 6 16 cation
3 5 7 21 cation
5 5 6 7 16 21 rings
6 5 8 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
093B58BE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.9686

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.286

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18273218577890943041
11578080 2 18042131956118117149
12035759 4 17560216116937598733
12422481 6 17842009801190071921
12592029 89 18201169827421649009
12788726 201 17702963516142478744
128993 33 17834121114624712484
13140716 1 18411415133053464274
14114207 22 16173040322294990162
14787075 74 18267877245166072607
15876981 60 17260501091913677094
19315092 285 16372965491925275826
19319366 153 18118977029588201628
19930381 70 18408885131054658531
20691752 17 18196356225260126941
20905425 154 17841166458375452429
21857420 4 15904819004542520638
3383291 50 17987820591004860534
35225 105 17903658606104645658
4409770 3 15672120042872064398
445580 8 18129935659580517202
469060 322 17753896009140309402
484985 159 16161849248319420930
56638632 33 18042669616797717339
81228 2 17047092972422718545

> <PUBCHEM_SHAPE_MULTIPOLES>
514.91
7.2
4.71
1.9
3.34
0.98
-0.67
-0.1
1.41
-3.03
1.15
-0.26
0.16
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.612

> <PUBCHEM_SHAPE_VOLUME>
290.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
