9839306
-OEChem-12292200213D
46 47 0 1 0 0 0 0 0999 V2000
-0.3788 -0.7940 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.2174 -1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 2.3225 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 0.4475 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 0.0437 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9783 -0.6937 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7377 1.7482 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 0.1189 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -0.6434 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 -0.5385 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.0934 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 -0.6692 -0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9488 -0.9499 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 1.3873 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 0.7760 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -0.9812 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 0.0601 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 1.1911 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -2.3700 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 0.2026 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 -0.0647 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 -0.2826 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 0.6999 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 -1.6934 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 1.6958 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 2.5507 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 2.0482 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -0.8879 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.8325 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 0.1719 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 -1.7306 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.3484 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 0.8359 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 1.4454 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -0.7604 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7174 -2.0193 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6305 -0.7242 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0472 1.9771 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4555 1.6529 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 1.6909 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -3.0861 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -2.4940 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -2.6290 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 -0.4888 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.2072 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -0.4759 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 3 0 0 0 0
22 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9839306
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
449
549
547
568
610
77
69
621
137
466
384
332
109
619
115
590
129
575
304
223
406
377
649
240
331
486
607
355
527
426
637
54
414
646
12
587
116
401
595
520
368
323
29
105
183
318
23
41
442
125
15
286
490
559
438
306
208
606
320
328
636
231
425
177
5
457
147
219
652
467
170
162
602
581
364
36
474
159
495
150
97
251
282
519
42
654
385
113
267
579
155
220
128
171
634
383
134
197
3
380
102
450
245
255
612
280
22
473
123
496
229
224
10
533
585
139
247
596
185
263
201
187
620
98
190
624
609
202
399
225
48
213
315
359
254
16
107
60
58
106
656
189
45
146
444
13
503
655
605
55
271
617
64
563
9
259
365
576
99
154
120
103
86
305
59
2
658
130
614
237
83
181
6
153
38
632
350
30
89
207
68
555
11
73
591
132
127
121
491
72
333
25
87
7
546
67
71
664
78
647
81
43
26
250
236
8
397
33
230
586
352
24
163
14
20
66
37
403
249
65
18
49
641
124
500
35
114
597
410
39
268
104
62
56
378
573
165
28
199
166
118
92
117
295
161
238
91
51
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.72
11 -0.28
12 0.42
13 0.14
14 0.14
15 0.06
16 -0.28
17 -0.12
18 0.49
19 0.14
2 -0.57
20 0.34
21 -0.2
22 -0.18
23 0.1
24 0.1
3 -0.57
31 0.15
4 -0.19
46 0.18
5 -0.06
6 -0.1
7 0.09
8 0.09
9 -0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
3 11 13 14 hydrophobe
3 4 7 8 hydrophobe
5 12 15 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
5
> <PUBCHEM_CONFORMER_ID>
009622CA00000001
> <PUBCHEM_MMFF94_ENERGY>
29.436
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260264187910825976
10366900 7 18335975450102234651
11045977 3 18341049722387431763
11315181 36 17240491307759601133
11646440 116 14189578554603937523
12166972 35 16702016508741803801
12236239 1 17022908968734248415
12403259 415 17846487124054628569
12507557 5 17060620022712193322
12516196 113 15791449335564802583
12553582 1 16226037942083576330
12596602 18 17530969098204861784
12633257 1 18410285943539017057
12788726 201 14346059911803506853
13533116 47 18188481385828021771
14123256 10 13045945707591536758
14170010 4 15985108505072569086
14251764 18 17918272065278942644
14341114 176 18334861631911956668
15183329 4 16271934826603791224
15537594 2 16877656881198146866
15788980 27 12103844583805714308
17844677 252 18335426755572569052
1813 80 16009037129331087990
20281389 69 18343863316650287872
21033648 29 18058998515104544921
21065198 48 17023458642775056665
21521721 280 15430329074445105900
21792961 116 18200882790694443982
22224240 67 17531245088798375442
23402539 116 12679455379039537032
23536379 177 18333450924798244618
23559900 14 18337388361324999049
23569943 247 14403252061399559956
23622692 88 17676490561969095895
339767 52 16443066114648270097
34797466 226 18340498828544451660
3545911 37 17704353268827261815
5486654 2 13840270282196691240
57724786 102 17346590932871415216
59755656 215 18408606933143600239
59755656 520 16559026091312896471
9971528 1 14117803522965361840
9996256 80 18060698390446336559
> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
16.17
1.59
1.3
2.9
0.18
0.24
-0.34
1.31
-0.58
0.11
0.29
0.08
0.61
> <PUBCHEM_SHAPE_SELFOVERLAP>
899.792
> <PUBCHEM_SHAPE_VOLUME>
253.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$