9992755
-OEChem-09042105063D
35 36 0 0 0 0 0 0 0999 V2000
0.9558 0.1421 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -1.5010 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -0.2491 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -2.0221 -1.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 2.5746 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 2.4763 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 1.4841 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 1.2248 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6172 1.6884 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 0.2985 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 1.1026 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 0.6807 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.7093 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 -0.5183 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 -0.1569 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -1.1984 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -1.0715 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 -2.7014 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9296 -1.5441 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 2.5613 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 3.5519 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 2.5508 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 3.3472 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 2.6176 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 0.1409 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 1.9267 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 0.8351 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -1.6145 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 -2.1851 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8141 -1.5379 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3046 -1.7828 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -2.3186 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -3.2136 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -3.3721 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -2.5162 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9992755
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
20
35
36
55
16
11
32
54
39
10
60
24
23
50
37
31
48
27
28
46
6
29
8
12
9
57
34
51
41
26
56
49
22
5
43
7
62
17
13
61
53
3
25
40
2
19
47
4
45
30
58
18
33
38
44
59
21
52
42
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.14
17 0.71
18 0.28
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 0.14
6 0.14
7 -0.14
8 -0.06
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 8 11 15 16 17 rings
6 7 9 10 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00987A3300000001
> <PUBCHEM_MMFF94_ENERGY>
64.7334
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373
> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17970638608475027604
12363563 72 18261684734883751451
12553582 1 18269015170543240837
12633257 1 18409739434514786761
128993 33 9583228397349180997
13083527 12 18339921644378450709
14178342 30 18129114337337518865
14251705 54 18341905120690031487
14848160 33 18265341783957566387
15099037 37 18341045233692874480
15352361 1 18408038524275670259
15375358 24 18198900323167577349
17834072 14 18411413990623792445
18186145 218 12252195064427446484
20261772 1 17988637532312430358
20603629 256 16271083688370984718
20626108 58 18187639245187104896
20645477 70 18194966477375530383
21069387 34 17530967994419014850
21202864 24 17631716271343780902
21682296 61 17057525817494913198
23402539 116 18337663135741186705
23419403 2 18191559008435606980
23557571 272 18343019943749493953
23559900 14 18335972104549869736
24859131 72 18268703927295667322
26918003 58 18341888563422397609
3286 77 18041558147722122951
392239 28 16701725155393462410
5104073 3 18413109480624978577
568465 68 17846491509405972936
7064713 232 17418102056740193331
76465 3 18335416915443596355
81228 2 17978246970930638536
9709674 26 18199469861521488637
> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
8.48
2.76
1.23
1.49
0.13
-0.25
-5.93
2.31
-1.42
0
0.58
-0.44
0.4
> <PUBCHEM_SHAPE_SELFOVERLAP>
776.919
> <PUBCHEM_SHAPE_VOLUME>
206.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$