12227056
-OEChem-10111914563D
19 19 0 0 0 0 0 0 0999 V2000
-0.3240 2.8478 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 -1.5350 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 1.3789 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -1.0901 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 1.1257 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -1.6459 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 0.5699 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -2.0031 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 -2.7264 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.6284 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 1.3352 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 0.1514 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 -1.9002 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -1.8072 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -3.0537 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 2.3048 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12227056
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.18
12 0.15
19 0.45
2 -0.18
3 -0.53
4 -0.14
5 -0.14
6 0.18
7 -0.15
8 0.08
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 8 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
00BA91F000000001
> <PUBCHEM_MMFF94_ENERGY>
28.3164
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18120937467062002901
12423570 1 11458695157818336460
12524768 44 18341618091988200175
16945 1 18266459793534563590
18185500 45 18338799025768359535
193761 8 18338517559508216485
20871998 184 18201154351948002518
21040471 1 18410573980977972037
21501502 16 18410856593999748830
2334 1 18338517555065712038
23552423 10 18261114109950593310
23559900 14 17623290465033808110
241688 4 18410011035213925907
2748010 2 18411698819911841630
5084963 1 17914888734371038617
66348 1 18411981398768967789
> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
3.46
2.77
0.62
1.27
0.84
0
-0.86
0
-0.86
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
450.637
> <PUBCHEM_SHAPE_VOLUME>
135.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$