14304554
-OEChem-09042101433D
35 34 0 1 0 0 0 0 0999 V2000
0.3554 -1.5275 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -2.3331 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -1.8130 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 3.2466 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 2.3925 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -0.2939 -0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 -1.9794 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 0.5306 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8816 -0.7602 -0.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9669 0.7314 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 0.5391 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -0.9180 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 -0.2905 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8613 0.8072 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 0.9622 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 -1.5394 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 2.2454 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 1.3874 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -0.7015 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -0.0571 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 1.6730 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 1.4390 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 0.5546 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 -0.3259 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -0.3214 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 0.1362 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 -0.1607 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 1.1060 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 1.5447 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -1.9402 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.7820 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.9713 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 0.9608 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -3.1330 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 4.0819 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 17 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14304554
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
48
39
247
550
11
603
306
404
514
163
295
27
219
298
473
128
419
162
464
333
201
486
350
33
32
70
78
61
304
281
374
139
527
589
249
358
5
211
21
538
504
337
62
57
73
17
38
579
104
111
470
90
275
7
276
490
3
289
402
229
175
494
509
96
293
585
530
15
120
12
317
491
192
474
366
144
29
8
528
580
537
60
99
44
50
22
123
354
203
30
212
601
208
444
6
106
533
375
554
457
79
511
399
391
71
565
560
359
519
64
2
314
557
329
383
14
59
265
323
142
598
389
200
36
47
562
492
4
571
169
83
114
231
138
13
146
251
335
19
1
215
455
131
26
24
129
450
418
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 0.57
13 0.36
15 0.06
16 0.66
17 0.66
2 -0.65
26 0.37
3 -0.57
30 0.36
31 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 16 anion
3 4 5 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00DA452A0000000A
> <PUBCHEM_MMFF94_ENERGY>
22.5501
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.014
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409448111162631844
11715629 250 18272643580426401664
12173636 292 18340760434611911221
12186901 62 18272098196572775103
12553582 1 18196083567919996247
12932764 1 17988640822072859878
14787075 74 17534632800167148851
16945 1 18340476889202721498
17134986 127 17832423099035505909
18186145 218 17561367313737662066
192875 21 17895461639883009416
20510252 161 18410009948866885211
20671657 1 18192714436748290352
21486144 27 16414630609081144314
21501502 16 18336266743553486282
21524375 3 17978226059193154137
22802520 49 17846216601106969672
228727 97 18260544575685680763
23402539 116 18264478645765157486
23557571 272 18131070484344829364
23558518 356 18261108509186976875
312423 11 18186805751270650650
6049 1 17918274259780481656
74978 22 18122055408167800194
7615 1 17967802826258223496
81228 2 18410571795235114761
> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.68
2.84
1.36
3.08
1.34
0.07
0.35
-1.86
-2.88
-0.24
1.29
0.21
-0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
601.444
> <PUBCHEM_SHAPE_VOLUME>
186.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$