5371560
-OEChem-10191916263D
31 30 0 0 0 0 0 0 0999 V2000
2.1230 -0.0266 -0.5297 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2976 0.5170 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -0.1856 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -1.5595 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 0.8063 -1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 1.6825 -0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -0.5056 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 0.6844 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 0.4016 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 0.6006 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 1.2206 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 -0.4069 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -1.8075 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 0.9841 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -2.4056 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 0.0139 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 0.5244 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 2.1790 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.3850 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 -0.6503 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 0.5959 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8878 -1.1235 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4422 -1.8667 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 -2.0025 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -2.5740 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 0.7019 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 1.4681 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 1.6744 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 -2.0078 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -2.5275 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -3.3858 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 8 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
6 10 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5371560
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
52
17
30
49
50
19
41
43
2
20
29
25
33
51
5
34
18
27
23
42
15
22
13
32
44
12
45
6
48
9
24
37
14
36
16
31
3
47
39
11
26
7
40
10
21
4
35
28
46
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.62
11 0.14
12 0.3
13 0.3
14 0.28
15 0.28
16 0.15
2 -0.35
3 -0.55
4 -0.55
5 -0.7
6 -0.57
7 -0.66
8 -0.06
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
1 6 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0051F6A800000001
> <PUBCHEM_MMFF94_ENERGY>
33.1125
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149
> <PUBCHEM_SHAPE_FINGERPRINT>
14115302 16 18410581716140206367
14252887 29 16916798412867662087
14350558 41 18409732833060427222
14787075 74 17985820669405316770
15207287 21 16877942737373457586
15375358 24 17917992780434879021
15375462 189 18060129951324348023
15775835 57 18273212023458820103
16945 1 18336833082172514815
20201158 50 18341613732802408819
20279233 1 18342459265928782367
20645477 56 18187925015611523381
20645477 70 18059569127395433143
20711985 344 17201094586049443337
21061003 4 17774441706301544129
21069387 34 17022899008937100562
21119208 17 17603581945872980479
22485316 2 18272367581617493343
23402539 116 17313375764200056318
23557571 272 18335419045410174428
23559900 14 18197770004245776314
25610 137 17988926673578911032
3312278 4 18273215283306939929
58051976 378 18408039632382383919
81228 2 16843049598205903009
> <PUBCHEM_SHAPE_MULTIPOLES>
278.21
7.07
1.86
1.25
0.47
1.06
0.15
-0.05
-0.57
-0.11
0.32
-0.22
-0.5
0.21
> <PUBCHEM_SHAPE_SELFOVERLAP>
516.529
> <PUBCHEM_SHAPE_VOLUME>
177.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$