5246009
-OEChem-09042101433D
32 31 0 1 0 0 0 0 0999 V2000
0.0136 -2.0009 -0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 0.7015 0.4112 O 0 5 0 0 0 0 0 0 0 0 0 0
2.6598 1.6770 -0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 -1.0586 -1.3936 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7965 -0.0072 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 0.2321 0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5429 -0.1714 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4435 0.9537 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -0.9599 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 -0.8451 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 2.2348 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 -0.4165 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3489 -1.1066 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 0.7668 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 0.9357 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 0.7102 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 0.2844 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 1.2163 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 -1.4639 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -1.6979 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -0.6223 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -1.3201 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -0.5989 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 -1.9325 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 2.9097 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 2.7573 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 2.0287 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 0.9382 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 -1.1463 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -1.4947 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 -0.4113 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 -1.9480 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
M CHG 2 2 -1 4 1
M END
> <PUBCHEM_COMPOUND_CID>
5246009
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
526
119
412
109
221
166
560
493
160
157
56
485
468
271
297
298
15
438
598
99
259
43
140
423
535
266
385
222
65
556
189
133
178
39
71
58
158
368
467
372
18
551
380
228
216
599
179
530
575
285
12
143
225
566
164
101
242
13
531
232
388
346
120
356
563
561
16
25
69
42
522
37
513
183
93
50
310
4
521
294
448
244
587
2
234
121
317
211
299
370
7
492
122
46
486
484
249
148
446
9
322
540
233
416
60
137
187
238
127
588
87
500
345
62
79
44
475
381
75
543
125
6
38
342
528
92
406
184
235
518
19
284
400
138
111
201
573
61
576
594
118
418
49
550
191
241
206
351
447
24
57
502
36
509
76
53
31
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
12 0.19
14 0.91
2 -0.9
22 0.45
23 0.45
24 0.45
28 0.37
3 -0.9
4 -0.85
5 -0.73
7 0.56
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 9 hydrophobe
3 2 3 14 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
00500C3900000001
> <PUBCHEM_MMFF94_ENERGY>
19.4914
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725
> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18336270029219447921
12251169 10 17821738234015190153
12932764 1 17988643025190356642
13618510 140 18200881668864201129
15775835 57 18202562873587433896
18522851 268 12103559745416138641
20233049 118 18130785642604830728
20279233 1 16298375864378902746
20767249 442 17989201516967854553
20828058 34 17203611475591969091
21061003 4 16081086008647756876
21524375 3 18344148089887445255
22169311 14 17749677285375617787
22802520 49 14261360162511805810
22926399 65 17775567559132551296
23402655 69 13398361135164629090
23532345 11 17023485108743044515
23557571 272 15266191791816245799
27216 239 18409168852510241713
305870 269 18343022151257552622
3248919 1 18114174263581012890
633830 44 18187092775729801004
93112 12 12175622845596767665
> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
6.77
1.82
1.33
2.14
0.47
0.1
3.55
1.34
-0.5
-0.18
-0.5
-0.62
-0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
495.606
> <PUBCHEM_SHAPE_VOLUME>
159.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$