18666812
-OEChem-09032120433D
40 40 0 1 0 0 0 0 0999 V2000
5.7396 -1.2215 -0.4821 P 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 2.2408 -0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 0.0236 1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8932 2.5019 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 -0.0692 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -2.4834 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 -0.7670 -2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1351 -1.4857 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 -2.2078 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 2.2286 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -0.2515 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 0.9592 -0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 0.0112 -0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -2.5647 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 1.7187 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6413 0.5262 0.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0666 1.3469 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8027 0.9045 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 0.2365 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 -0.2299 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7689 -1.3292 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -1.2337 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 1.1454 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 2.5242 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -0.2813 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 1.0451 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 1.6885 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 1.2904 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 -0.6739 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 0.5638 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -1.1450 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 2.9879 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -0.7793 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 2.2381 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 1.7682 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 0.1038 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -3.3259 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 -2.7242 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 -3.3543 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -1.2895 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 32 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
9 22 2 0 0 0 0
10 23 2 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 35 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18666812
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
437
227
223
325
128
64
63
500
412
304
519
231
93
158
229
85
431
15
187
37
371
253
173
413
292
38
252
8
61
447
120
182
523
135
513
414
468
77
426
27
54
160
520
455
390
206
13
103
141
502
221
496
52
34
20
156
28
287
75
91
245
420
383
97
454
59
88
5
422
122
94
233
303
282
435
320
51
12
124
3
508
115
340
461
255
181
375
428
21
285
25
416
7
239
214
368
248
517
41
470
240
444
174
473
165
466
398
200
69
10
211
125
424
17
349
138
62
443
286
76
399
263
153
321
6
341
177
270
47
100
324
172
212
159
250
493
202
133
9
306
110
4
512
178
415
195
32
249
489
208
291
79
256
50
318
219
351
451
464
288
80
259
243
215
241
65
411
137
121
393
516
82
71
486
99
196
439
117
429
336
39
388
433
266
18
2
57
401
134
417
438
140
289
150
264
345
314
108
67
480
107
355
311
329
130
92
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.57
11 -0.87
12 -0.54
13 -0.49
14 -0.9
15 0.28
16 0.28
17 0.28
18 0.37
19 0.28
2 -0.68
20 0.21
21 0.11
22 0.62
23 0.69
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.37
36 0.37
37 0.4
38 0.4
39 0.5
4 -0.68
40 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 cation
1 11 donor
1 12 donor
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
6 12 13 20 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <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>
19
> <PUBCHEM_CONFORMER_ID>
011CD53C00000001
> <PUBCHEM_MMFF94_ENERGY>
22.0018
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.569
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16226040115896483297
10670039 82 17023180500729793877
11796584 16 18413387622970700426
11858739 19 18202844348801618672
12596602 18 12175620655443236142
12616971 3 15195286473474951417
13073987 5 17988928915647012913
13533116 47 17989208196016390584
13685833 64 18343022198860603106
13955234 65 17916860369901507168
14251751 18 18413673517178608534
14251752 14 18040715819057635196
15183329 4 18335417928749799729
15510800 12 17773887411309046558
15788980 27 17988639726856082613
17834072 8 18409445860515093108
17844677 252 18336549403809574753
193927 3 17917160437680267390
19784866 240 18202291290421500936
20567600 247 18272647961024667726
20645477 70 18343585166109938144
21267235 1 18187367662458748963
21279426 13 18411132520116154853
21315764 119 18115591439638010214
21641784 216 15285631058716313932
22061861 79 18202283614829685309
2215653 11 18341045246419514559
22393880 68 18334006194532541395
2297311 6 18333450971990091785
23559900 14 18412537743068365753
25122255 55 18202291307121556086
2838139 119 11747226800862979506
3004659 81 18260547819082016152
4214541 1 18335133220375202849
44062 13 18410293652995244135
465052 167 18060704983658726062
5207 123 18412546483838210388
531348 171 18202558472058202719
559249 180 18410571765080834895
59682541 35 17988912368240399122
59755656 215 18336542716260125679
633830 44 17458341991545630144
90127 26 18041281053659949441
960060 61 17967821544116037550
> <PUBCHEM_SHAPE_MULTIPOLES>
404.43
17.63
2.58
1.07
5.64
0.21
0.08
8.4
4.74
0.05
0.1
0.8
-0.09
2
> <PUBCHEM_SHAPE_SELFOVERLAP>
806.542
> <PUBCHEM_SHAPE_VOLUME>
238.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$