2249
-OEChem-10042218583D
41 41 0 1 0 0 0 0 0999 V2000
-1.0828 -1.5377 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 -2.7555 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 -0.8556 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 0.7576 0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2519 0.9135 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 -0.3845 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 -1.7002 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9474 2.0011 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 -1.7113 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 3.1671 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 2.1930 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -0.8953 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 0.4089 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 -0.1462 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -0.9980 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 0.5077 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -0.3440 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 1.1086 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 0.2706 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -0.3029 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8576 -0.4583 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -1.9104 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 1.9760 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 0.6419 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -0.9297 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 -2.6871 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 3.0392 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 4.1116 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 3.2618 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 3.2197 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 2.0241 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 1.5435 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 -2.7640 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 -0.0661 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -1.5997 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 1.0899 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 -0.4356 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 1.4167 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 2.0325 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1378 0.4673 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 1.8464 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
2249
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
216
262
125
52
542
253
133
243
423
353
561
320
8
513
9
68
380
33
205
504
127
558
226
359
301
6
215
474
167
23
165
560
69
290
89
108
396
429
4
211
59
355
227
48
264
78
551
128
336
184
230
255
222
26
7
149
209
97
44
166
201
345
132
15
12
119
54
96
175
82
61
189
145
312
124
477
35
194
385
525
244
275
147
50
555
43
179
2
21
188
532
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.2
19 0.57
2 -0.68
24 0.36
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
40 0.37
41 0.37
5 -0.8
6 0.27
7 0.28
8 0.27
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 8 10 11 hydrophobe
6 12 13 14 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000008C900000001
> <PUBCHEM_MMFF94_ENERGY>
39.9034
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675
> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18261951951049704300
10382601 240 17386847205748360778
10646746 165 18412263943366641000
12107183 9 18048310051212988866
12633257 1 15358566084835610017
12670546 56 18335412513065214202
13403585 85 18341609373721807480
13583140 156 17703785972509595630
14251732 17 18200596899916262278
14251764 38 18340772640814988624
14251764 75 17552929429779284265
14466204 15 18409162208533386632
14573314 32 18413110559041388966
15209294 21 18113897143548159464
17844677 252 18339085998846703436
19489759 90 18412261774323832066
20261772 1 17749673995526023844
20567600 75 18131079233926629806
20645477 56 18343026584180597891
20739085 24 16878785977035242074
21279426 13 18269561546544966758
2306618 200 18130516313953674451
23402539 116 18270960249409455910
23557571 272 18271810155050088779
441001 317 18411980269118846017
445580 125 18270128898317470976
5104073 3 18260540122469012896
7808743 9 18411982417024870633
7970288 3 9438243547512215409
> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
11.41
2.69
1.13
11.23
0.69
-0.07
4.53
0.34
-5.04
0.2
-0.23
0.19
-0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
729.731
> <PUBCHEM_SHAPE_VOLUME>
214.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$