11038364
  -OEChem-10101916063D

 69 73  0     1  0  0  0  0  0999 V2000
    1.8692   -2.5220    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -3.9508    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.8383    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.8162   -1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -0.7771    1.3884 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.8589    0.3945   -1.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -2.1926    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -2.5429    1.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4743    0.0448    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -0.4870    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.1880    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.0484   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.1659    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -0.8747   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.2821   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    1.5230    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.0461   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -1.3136    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.8728   -2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -3.2896   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.5975    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    2.3380    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -3.0857   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -0.8259   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -2.5518    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    1.8867    2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    2.7426    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.5917   -2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -3.3176   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    2.8396    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -2.8375   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.8229   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.8697    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.8483   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    4.8949    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    4.8842   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    1.9986   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8270    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -2.5162    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -2.0861    2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.1032    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.1997    3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    0.5534    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -0.6465    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -1.1215    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.7677   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    1.7971    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    2.0957    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    0.7946   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -1.7146   -3.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -4.2445   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.0558    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -4.1549    2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    3.0052   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -3.8812   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.1415   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -2.9329    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    2.2218    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    3.7403    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.2183   -3.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645   -4.2861   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -3.4335   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    3.9399    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    3.8461   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.7066    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    5.6835   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    2.8025   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.0691   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    2.2261   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 53  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 32  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 18  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 36  1  0  0  0  0
 34 64  1  0  0  0  0
 35 36  2  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11038364

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
61
223
481
68
101
511
267
201
123
219
70
467
43
272
135
104
435
16
199
390
308
400
449
362
509
366
303
448
343
454
1
40
4
134
461
53
425
33
9
217
42
250
364
326
309
37
58
341
141
489
129
216
178
148
297
54
293
151
116
29
538
315
23
483
22
539
345
421
167
411
281
35
138
299
278
426
103
284
277
142
111
460
334
430
94
32
72
83
34
226
218
527
125
327
459
472
184
245
419
173
447
305
28
128
160
316
50
8
240
164
71
195
373
369
522
24
26
78
25
76
13
288
17
73
114
465
287
512
140
57
190
143
126
18
234
253
127
221
224
12
238
5
46
113
485
387
84
15
380
96
10
79
86
239
354
112
132
3
237
263
91
389
6
200
254
117
434
120
66
146
384
95
102
20
441
80
252
124
139
69
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.36
10 0.41
11 0.28
14 -0.15
15 0.08
16 0.28
17 -0.15
18 -0.14
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
4 -0.36
49 0.27
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.03
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.27
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
5 6 12 13 14 17 rings
6 12 14 15 19 20 23 rings
6 13 17 21 22 26 27 rings
6 18 24 25 28 29 31 rings
6 30 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
00A86E9C00000002

> <PUBCHEM_MMFF94_ENERGY>
122.2671

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.16

> <PUBCHEM_SHAPE_FINGERPRINT>
11445158 3 17476942155428776737
11513181 2 17988098766908519670
11621639 254 18047505419767005660
12788726 201 18261379092031568744
131258 38 14615398663729104709
1361 2 17771057490930927194
13636023 20 18194657458642259959
15276724 80 18266188227859599889
15324884 4 17620769709824238074
15840311 113 18129122086413057065
161222 619 17763997544049943824
16991981 162 18195238928599520445
20764821 26 17752198392971998384
20775438 99 17766801032512371469
3027735 51 18334850602536232521
3493558 16 15869360660937453619
508180 173 14931223070855159591
508706 21 18261970539641280970
5252454 2 17682691618376135744
6004065 56 17905877429607662759
613672 6 18190462847271945259

> <PUBCHEM_SHAPE_MULTIPOLES>
728
10.9
6.73
2.66
1.34
5.04
0
-6.39
-4.68
-4.95
-1.7
-0.21
-0.37
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1586.4

> <PUBCHEM_SHAPE_VOLUME>
398.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$