5280829
-OEChem-10081920413D
39 39 0 0 0 0 0 0 0999 V2000
-1.1550 0.6064 -2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 1.2411 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 1.7054 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -0.1619 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 2.0470 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 1.5787 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 0.9085 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -1.2334 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 2.3869 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -2.1109 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 0.2487 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 0.5409 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 -3.1602 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 -2.1044 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -0.8019 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -0.5098 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5702 -1.1811 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 1.2608 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 1.9609 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -0.3738 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 -0.1743 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 2.7381 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 2.6548 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 1.1006 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -1.2926 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 3.4086 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8240 2.4267 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 1.8495 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 1.0544 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -2.9918 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -3.1468 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 -4.1570 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -1.1246 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -2.3904 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -2.8277 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 -1.3343 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.8058 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -1.9995 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 0.0260 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 39 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 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
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280829
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
63
531
89
513
44
149
385
349
54
67
121
470
235
312
400
150
492
119
143
598
293
520
75
24
94
183
339
201
104
148
430
309
313
368
187
505
441
447
66
140
472
103
491
58
479
73
412
261
652
363
2
266
651
50
406
161
49
622
660
471
354
234
4
639
118
502
153
641
322
648
47
136
112
294
552
96
25
107
167
109
39
323
389
83
64
316
259
231
429
594
181
128
413
45
38
274
421
116
511
100
155
199
9
419
617
189
86
361
42
37
78
40
35
632
14
416
12
188
478
124
145
319
97
258
81
193
5
95
92
372
198
498
26
84
19
627
534
169
135
3
20
331
61
279
283
51
320
88
7
30
48
33
34
36
8
578
537
111
139
16
10
13
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.28
11 0.08
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
2 0.14
24 0.15
25 0.15
29 0.15
3 -0.28
36 0.15
37 0.15
38 0.15
39 0.45
4 0.14
5 0.28
6 -0.29
7 -0.14
8 -0.29
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 9 hydrophobe
3 10 13 14 hydrophobe
4 2 3 4 8 hydrophobe
6 7 11 12 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
0050943D00000001
> <PUBCHEM_MMFF94_ENERGY>
28.7587
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377
> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18195255639663225586
12596599 1 17988653977447125703
14178342 30 18268139869235955144
14251705 54 18409730634095233058
14251711 518 18126562310641046894
14251717 144 18338795723128653515
14251757 17 17827607315837278229
14251757 5 16540756292310537254
15209289 33 18130508630151582496
20442098 301 17988362563831111512
20645477 70 18261946466217698349
21427221 339 17629507236086718435
22445834 79 18202285814090447673
2255824 54 18126007310646067688
23557571 272 16081371903283205225
238 59 17973690792392174143
2803657 2 17554287644223482798
5262128 65 16226059880834430340
8199 65 18338794619411560378
8272917 22 18411145766127553209
> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.97
3.06
1.47
1.75
1.18
-0.46
1.13
0.92
-2.21
-0.04
0.48
-0.01
-0.15
> <PUBCHEM_SHAPE_SELFOVERLAP>
690.45
> <PUBCHEM_SHAPE_VOLUME>
202.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$