15382184
-OEChem-09042105153D
34 33 0 1 0 0 0 0 0999 V2000
-2.2179 -1.7708 -0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 0.3439 1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.8153 -1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 0.7653 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9436 -0.3925 -0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0553 0.4846 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -0.0853 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -1.0375 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 1.9734 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 -0.0039 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -0.7824 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 0.5860 -0.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9611 0.8632 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -1.7594 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -0.2813 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 0.9507 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -0.1841 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -0.9335 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -2.0766 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 2.3849 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 2.1441 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 2.5569 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 0.6220 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 0.0166 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 -1.0221 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 1.3339 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 -1.8821 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 0.8871 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6640 0.1596 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 1.8711 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -1.6525 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -2.7188 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 1.7427 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 0.9484 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15382184
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
734
149
619
597
700
37
735
51
209
558
453
165
483
200
573
615
748
404
496
164
730
715
201
733
458
144
324
270
287
627
476
91
521
284
580
559
429
4
77
102
590
539
291
28
169
166
289
613
46
341
181
45
231
414
1
569
80
468
20
718
161
155
328
13
365
280
415
276
526
641
743
104
689
514
98
591
713
172
81
250
600
729
138
547
8
38
236
608
257
73
532
11
422
215
474
672
256
436
85
272
740
70
749
114
413
655
207
633
44
216
119
687
265
393
93
219
279
12
625
347
662
697
33
132
204
308
82
595
387
212
502
482
582
41
348
644
7
39
678
128
19
330
320
75
384
314
247
488
83
240
333
494
669
16
611
92
59
137
117
535
420
293
34
572
274
79
712
193
282
245
22
269
147
663
136
523
445
406
194
210
273
238
527
189
545
49
254
3
584
645
95
696
29
243
113
158
567
340
125
721
345
288
296
222
179
297
211
157
21
24
10
206
118
54
9
592
186
660
648
36
109
50
421
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
11 -0.28
12 0.42
13 0.28
14 -0.3
2 -0.68
27 0.4
28 0.4
3 -0.68
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.28
6 0.28
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 6 9 10 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
00EAB6A800000002
> <PUBCHEM_MMFF94_ENERGY>
27.9077
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18334297526865293534
10799339 124 18187645747851779072
10980938 120 18410016507155202598
11132069 177 18409730681260596125
11543360 7 15195278754896396285
11715629 250 18273213088425774804
12162725 195 18261115127926251909
12251169 10 18186801383051260830
12932764 1 18340778069431214599
14144814 61 18413110532991841191
14251710 61 10809344412513336672
14289901 80 18113628888654846475
14897335 6 18411415115894720063
15239191 94 7925624510052655761
15775835 57 18342457053830642846
17802600 8 18411414029415888557
18186145 218 17988936552040407004
19050596 39 18187648045749018123
20279233 1 15864070962077963603
20645477 56 18059859497154396319
20871999 31 15482094098485773413
21713013 43 11599711875067186713
22169311 14 15647053780566474765
23048698 100 18411136900893093667
23402539 116 18337098043311345583
23557571 272 17488182784331129558
3248919 1 17603591828392326887
7364860 26 18200313213221837302
> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
8.38
1.63
1.12
0.54
0.12
0.09
-2.35
1.41
-0.07
-0.03
-0.56
-0.23
-0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
500.163
> <PUBCHEM_SHAPE_VOLUME>
164.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$