445027
-OEChem-09032120423D
33 33 0 1 0 0 0 0 0999 V2000
4.3828 -2.2193 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 0.3363 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -1.3999 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -0.9898 0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 0.0123 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 0.2974 0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5854 1.0608 0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9924 0.9476 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 0.1131 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 0.7594 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 2.1326 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -1.1895 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 -0.0995 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 0.5375 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -0.2991 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.0890 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 1.5057 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 1.9284 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.1191 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -0.0509 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 -0.8752 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -1.7360 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 0.1434 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 0.8967 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 1.7541 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 1.7212 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 2.9455 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 2.5681 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8467 -0.2632 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -1.0897 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 0.6848 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 1.5124 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2323 -0.1962 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445027
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
48
23
38
5
40
2
30
26
31
52
4
47
27
13
18
32
44
12
39
36
3
45
25
51
42
35
46
24
41
37
20
22
33
7
14
49
6
10
15
16
9
11
43
8
34
19
17
29
21
28
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.69
14 0.06
15 0.66
2 -0.65
22 0.37
23 0.37
3 -0.57
33 0.5
4 -0.73
5 -0.73
6 0.3
7 0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 2 3 15 anion
5 4 5 6 7 12 rings
5 8 9 10 13 14 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0006CA6300000001
> <PUBCHEM_MMFF94_ENERGY>
20.9314
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716
> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16988843912778688521
11287383 113 18187082892640930393
11858739 19 18343581811571584055
13167823 11 18413386536349171207
13533116 47 18131913749665621979
13836976 161 18343587352343237694
13955234 65 18272085041668345792
14123238 8 17988924492078298825
1420 363 17749394776113492673
14251718 22 18113619018999348129
14455015 7 18412549799479109963
15242433 33 18343300400818955151
15477762 27 18411702050571097984
17834072 33 18410575132266597277
17844677 252 18335707122263295805
19784866 240 17988370260808365566
20645477 70 18411138013527006486
220451 1 17988648540577133079
23402539 116 17275098423876088713
23557571 272 17676481735468612876
239999 70 18335139795701016826
2871803 45 18260828163738743930
29717793 49 18342737395236869373
3004659 81 18409729543405589890
312423 11 18201170866229078912
4214541 1 18410855422038322369
42788 4 18334292081052659377
465052 167 18059861640728394182
4990 188 18187363220523646040
522135 26 18343582949653683672
5281201 14 18333731286682496452
5374978 207 15482666879613962882
57483677 66 18343017800814215383
6025842 7 18412547635073912876
77779 3 18410292510554808513
90127 26 17894917308660575049
> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
14.12
1.66
0.73
18.36
0.24
0.01
2.78
-1.48
-2.46
-0.33
-0.18
-0.04
0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
549.04
> <PUBCHEM_SHAPE_VOLUME>
169.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$