15782
-OEChem-10012102423D
25 25 0 0 0 0 0 0 0999 V2000
-2.6327 1.2729 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -1.4312 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 1.6080 -0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -0.0741 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -0.6031 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 0.3970 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 0.8314 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 0.3795 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -1.4312 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 -0.9777 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 -1.8831 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 0.0426 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 1.8690 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 -1.0949 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -1.3514 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 1.8926 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -2.1713 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -2.9429 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 0.7929 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 -0.7123 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 0.5405 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 2.4439 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 1.1043 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 2.5491 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -2.3948 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 6 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15782
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
5
8
17
13
9
19
18
1
16
6
11
15
3
7
10
12
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
11 -0.15
13 0.28
16 0.15
17 0.15
18 0.15
2 -0.53
25 0.45
3 -0.57
4 0.09
5 0.06
6 0.42
7 -0.15
8 0.08
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 donor
1 3 acceptor
6 4 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
9
> <PUBCHEM_CONFORMER_ID>
00003DA600000002
> <PUBCHEM_MMFF94_ENERGY>
40.8625
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341326794854125016
12032990 46 18118124899170482963
12251169 10 18335141968463819145
12932764 1 17489303161210482198
13024252 1 13118272681566910727
13380535 21 18338806589369583951
13380535 76 18339359665335545191
14144814 61 18334570248656534946
14325111 11 18409728473932281404
14897335 6 18339357449195457599
15219456 202 18130515136673829134
15775835 57 18260549978896788464
16945 1 18191862323431020751
18186145 218 18340486677718051756
20510252 161 18271526493470768793
20645464 45 18343871000003622655
21501502 16 18337113474743860804
21524375 3 18339922619631244093
23402539 116 18270952544528355447
23402655 69 18197764519730847237
23463225 33 18333447625778181470
23552423 10 18042121132272652718
23559900 14 18272368643170669618
2748010 2 18409729573148432295
5104073 3 18409163316771722840
53812653 166 18340765944880891392
6333449 129 18411415107457467423
> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.44
1.9
0.67
4.79
0.1
-0.04
-1.53
-0.59
-1.44
-0.15
-0.14
-0.09
-0.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
515.001
> <PUBCHEM_SHAPE_VOLUME>
144.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$