91135424
-OEChem-12282204333D
48 49 0 1 0 0 0 0 0999 V2000
-1.8966 0.5659 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -1.4058 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 -0.7839 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 1.4191 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5078 -2.6852 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 3.3543 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 3.1085 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 0.8430 2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 -3.1226 -0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 2.3067 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1033 0.1396 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -0.6026 -0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 0.8995 -0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3940 -1.2669 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8352 1.1740 -0.8142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0134 -0.8545 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5118 2.6293 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -1.1454 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -0.0125 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -2.0132 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 0.2524 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -1.7482 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -0.6154 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -0.3394 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 1.9772 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 -3.9571 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 0.8657 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3623 1.0174 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 -1.0819 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 1.4138 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 -1.0248 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 0.8535 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -1.2568 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 -0.3868 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 -2.9211 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 0.9771 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 4.3139 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 1.1088 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 -2.3889 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 -1.1900 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 1.6830 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 2.6401 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 2.5499 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -4.7901 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 -3.4329 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -4.3933 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 1.7606 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6666 2.4619 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 17 2 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 27 2 3 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91135424
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
5
3
6
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.56
10 -0.65
11 -0.57
12 0.28
13 0.28
14 0.28
15 0.34
16 0.56
17 0.66
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 0.03
24 -0.18
25 0.28
26 0.28
27 -0.14
28 0.71
3 -0.68
34 0.4
35 0.4
36 0.4
37 0.5
38 0.15
39 0.15
4 -0.68
40 0.15
47 0.15
48 0.5
5 -0.68
6 -0.65
7 -0.57
8 -0.36
9 -0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 28 anion
3 6 7 17 anion
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
056E9DC000000002
> <PUBCHEM_MMFF94_ENERGY>
101.948
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.559
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272658965110383059
10366900 7 18271791411902440949
10498660 4 17825662253913737021
10759866 29 18115016407873117570
10764073 3 16394594968913459370
11991303 11 17845939653775526134
12236239 1 16877936127065302802
12293681 160 17988926661179215338
12596602 18 16732696160185334240
12969540 114 17988918994609856710
13402501 40 18412824719882046305
13726171 33 18335985268155510665
13911987 19 18059861683709539710
13947920 24 18410573989594670544
13965767 371 16374657597618071509
14713325 29 18336274499794833923
14739800 52 18041544924114197240
15183329 4 18334579019507235040
15324884 4 17980746453508602699
15961568 22 18186522085702363956
17980427 23 17749114421479993382
1813 80 15123793989759254648
21033648 29 18271236231682196992
21792961 116 18342745100535065186
21859007 373 18339068334290163552
22122407 14 16951992733008535852
23536364 44 17917437467292630072
23557571 272 18260553316408514051
23559900 14 17982721975071843442
238 59 17912892069069506079
266924 87 17987529113101707066
2838139 119 18186796981358869532
3493558 16 17822866397517471780
44249763 50 17913484916865618652
44802255 64 18269003141041699366
57527585 21 18195784329069229021
7808743 9 18187357693117455453
9981440 41 17894636950053446258
> <PUBCHEM_SHAPE_MULTIPOLES>
511.66
12.97
3.68
1.43
13.93
0.96
-0.53
-6.33
4.67
-1.12
1.37
-0.15
-0.63
1.73
> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.411
> <PUBCHEM_SHAPE_VOLUME>
284
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$