530428
-OEChem-06131605013D
38 40 0 1 0 0 0 0 0999 V2000
2.3821 -1.4665 -1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.1467 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4800 -0.7551 0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3521 0.4094 0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3158 -0.3161 -1.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0208 -0.8165 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 2.1041 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 0.3435 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -0.0340 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 1.7343 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 1.9580 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 -0.8924 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 -0.6701 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -2.1339 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -0.8706 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 0.2593 2.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -1.7376 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 0.9172 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -0.4585 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 2.1877 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 3.1147 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 0.2943 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 0.2161 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 1.8445 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 2.4628 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 1.4460 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 2.4129 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 2.7822 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 -1.0228 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -3.0075 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 -2.2385 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -2.1759 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -0.9653 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -1.7281 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 0.0233 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -0.2210 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 1.3387 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -0.1038 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
9 16 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
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
530428
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.5
13 -0.14
16 0.14
29 0.15
4 0.12
5 0.05
9 -0.25
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 6 14 15 hydrophobe
7 2 3 4 5 9 12 13 rings
8 2 3 4 5 6 7 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
5
> <PUBCHEM_CONFORMER_ID>
000817FC00000001
> <PUBCHEM_MMFF94_ENERGY>
61.1865
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.512
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17968958447264979259
11680611 10 17967246486022366817
12202030 40 18059579061496695246
12326174 3 17826799440440283893
12423570 1 18270963552233817214
12524768 44 18265061399754485629
12716301 132 18118966888732455745
13024252 1 15652180782128352254
13538477 17 17313391067332146713
13898156 1 17313667023286359992
14761567 1 16951132918413613483
14817 1 14719612759184083732
15852999 172 17844501423261023343
16945 1 18188767232711738893
19765921 60 16662083298936113964
20082192 1 18340493382029995627
20645476 183 16661780851559996493
21501502 16 18335986453602738117
21524375 3 14619370052304460954
22112679 90 17604428483985115724
22802520 49 18122924030885688174
232386 152 17821998779579188450
2334 1 18188495812364328965
23419403 2 17774436067109535342
23493267 7 17317068865113010677
23557571 272 18271234023731246947
23559900 14 17980199683093221670
2748010 2 18334299807356024757
3286 77 17346606240240040415
5084963 1 18202006559538001727
5845 1 18340486763659543709
68419 9 17241332348049638928
8030462 33 17240482558816344931
81228 2 18335132038921540809
> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.05
2.04
1.8
0.73
0.97
-0.41
-1.22
-0.42
0.87
0.33
-1.41
-0.75
0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
689.055
> <PUBCHEM_SHAPE_VOLUME>
181.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$