65070
  -OEChem-06042102353D

 43 44  0     1  0  0  0  0  0999 V2000
    1.4261    2.2966    0.1583 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.2808   -0.6223 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5496   -1.3708    0.5811 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.0472    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -3.6883   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.8290    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -2.0497    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.0123   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    2.9515   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    3.1365    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    2.4408   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.1569   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    2.0583    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    1.2149   -1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.5287    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.9108   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -1.0077    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.5362    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    0.1869    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -2.3680   -0.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0406   -1.3541    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9385   -2.0249   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.5579    0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4675   -0.0549   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -0.8897    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.7964    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.8116   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.5301    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -2.3289   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.7642    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.8625   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -1.2151   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -2.4095    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.4262   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.2610   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -4.2996   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    1.0264    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.0425    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    2.8405   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.3351   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    2.9365    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -3.3524    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -2.6099   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  9 40  1  0  0  0  0
 11 28  2  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65070

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
443
193
7
499
70
154
131
644
326
288
423
277
59
464
458
316
388
64
390
80
427
449
374
498
134
511
216
631
90
440
24
56
340
243
362
78
249
251
122
202
482
88
528
87
44
2
634
512
16
454
76
103
256
84
178
50
164
60
235
110
633
639
183
310
578
105
231
35
617
273
23
566
422
20
282
77
143
411
10
63
204
39
38
200
203
247
188
523
626
404
372
405
189
82
335
98
12
279
357
322
176
278
275
225
79
9
33
468
222
186
473
199
410
101
138
253
34
25
95
538
267
229
451
46
500
463
447
115
234
5
169
162
524
285
106
446
619
190
527
201
41
127
584
416
136
165
4
559
166
545
48
506
341
534
635
51
13
630
22
554
123
266
535
6
211
281
163
479
167
132
292
591
125
361
58
151
47
86
177
93
15
309
283
99
324
502
209
268
355
382
57
21
129
214
52
3
191
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.51
10 -0.7
11 -0.57
12 -0.54
13 -0.77
14 -0.7
15 -0.77
16 -0.77
17 -0.7
18 -0.47
19 -0.49
2 1.51
20 0.28
21 0.28
23 0.58
24 0.28
25 0.69
26 -0.04
27 -0.14
28 0.62
3 1.51
36 0.4
37 0.15
38 0.37
39 0.15
4 -0.56
40 0.5
41 0.5
42 0.5
43 0.5
5 -0.68
6 -0.55
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 19 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
4 3 15 16 17 anion
5 4 20 21 22 23 rings
6 18 19 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FE2E00000001

> <PUBCHEM_MMFF94_ENERGY>
-13.7215

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.269

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17630589318938011664
11756154 67 17615404763027822474
12107183 9 18262795142738159938
12403260 363 18339639053343181023
12422481 6 18113900399391982637
12788726 201 17988937638826012512
13073987 5 18335701692901887666
13583140 156 18191319379462021755
13785724 45 18049442535458267602
14117953 113 18270681944662169390
14466204 15 18339921515692689529
14790565 3 18410858745920600613
15183329 4 18408889524911579933
15196674 1 18409731768156509541
1601671 61 18339638936719797971
17349148 13 17274834565989822746
17818456 19 18343023263727883272
1813 80 17022896874359719796
19591789 44 18409727344071124037
21033648 29 18201713015814252169
21279426 13 18411140199322534101
21421861 104 18114446908833061160
21703447 108 17339547611301294802
23559900 14 17987532428679881694
2838139 119 18339071598032558237
3004659 81 18261397724422066316
338550 245 18408039632730536908
34934 24 18340768264711941796
350125 39 18340209682719154963
3680242 22 18265902354224500609
5104073 3 18408042926854435065
6138700 20 18339084761643271982
8509985 295 18411419505578000460
9981440 41 18335989735706962291

> <PUBCHEM_SHAPE_MULTIPOLES>
495.64
13.52
3.81
1.09
2.64
0.04
0.05
2.23
-1.24
-0.56
0.16
-1.37
0
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.798

> <PUBCHEM_SHAPE_VOLUME>
295.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
