12835
-OEChem-09032120113D
27 28 0 0 0 0 0 0 0999 V2000
-3.0624 -1.4850 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -0.9437 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 2.1756 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 0.1137 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 0.1103 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 1.4158 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 -1.0452 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 1.3975 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 -0.8813 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 1.7808 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 -1.8183 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 -0.5309 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 0.7803 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -1.0693 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7355 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 -0.6906 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 1.8287 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 3.1646 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -1.9071 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 2.8016 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 -2.2166 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -2.6516 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 1.1020 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -0.6098 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -1.9531 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -0.3381 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.7114 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 19 1 0 0 0 0
10 13 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
13 23 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12835
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
2
9
5
4
1
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.28
12 0.08
13 -0.15
14 0.28
17 0.15
18 0.27
19 0.15
2 -0.68
20 0.15
23 0.15
24 0.4
3 0.03
4 -0.18
6 -0.15
7 0.18
8 -0.3
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
5 3 4 5 6 8 rings
6 5 6 9 10 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000322300000003
> <PUBCHEM_MMFF94_ENERGY>
31.4564
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411705400118191715
11769659 78 18407760330743481895
12202030 40 16878525529748661249
12382932 28 18198902505237479138
13140716 1 18341335483193234881
14178342 30 18126004866998982746
14252887 29 18202009815260648030
15375462 189 18114468838281946634
15442244 35 18340495490996204865
16945 1 18124607383203663365
17834072 14 18339907247584634629
20559304 39 18341336673030654684
20645477 70 18339926021419838415
20715346 28 17560238003573753222
20871998 184 18058725793365869150
20871998 22 18270970046372380414
21501502 16 18411429405314334213
21501925 9 18412821391319178594
21650355 55 18121486969747074872
232386 152 18337397041438190566
2334 1 18412832407921069805
23463225 33 18411705378384769039
23552423 10 18335713791819765100
23559900 14 17982736269208035126
2748010 2 17114118663711371973
4990 188 12829207754345861899
5104073 3 18341622563898508163
53812654 25 18060414754837195391
5902787 121 18408885114064433066
7364860 26 18272092763819265180
> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.11
2.13
0.79
1.96
0.53
-0.04
-3.88
-1.06
-0.33
-0.14
-0.46
-0.12
-0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
581.951
> <PUBCHEM_SHAPE_VOLUME>
152.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$