10258
-OEChem-09232115593D
21 22 0 0 0 0 0 0 0999 V2000
-2.9905 -0.1512 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -0.6819 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -1.5266 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 0.6482 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 0.3793 1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 1.9237 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -0.3050 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 0.8587 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 0.0992 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 1.4748 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -1.5530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.8367 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -1.5903 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 -0.4126 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 2.8961 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 2.1867 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -2.4790 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 1.7530 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -2.5500 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 -0.4650 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 -1.4132 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
2 9 1 0 0 0 0
3 21 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10258
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.25
20 0.15
21 0.5
3 -0.68
4 -0.65
5 -0.65
6 0.03
8 -0.15
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
5 6 7 8 9 10 rings
6 7 8 11 12 13 14 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>
0000281200000001
> <PUBCHEM_MMFF94_ENERGY>
22.7043
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.745
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413389834688719838
10980938 120 18410574011290617510
11132069 177 18411973663870445482
11471102 20 18409725166686131316
11543360 7 15719690808885009582
11769659 78 18409444752518902378
11806522 49 18339921640120426143
12032990 46 18410858737510118006
13296908 3 18334293145550336607
13571099 22 18410848841815758389
14144814 61 18343584036021816867
14251717 144 18410853291296609230
14252887 29 18060146431430373950
14576447 43 18199459042583539103
15219456 202 18261106365918771940
15375462 189 18335143063706957683
15477762 27 18338515347526323071
15501101 241 18408604777296409812
16945 1 18410855473335122384
17844478 74 17894917312754731485
18186145 218 18408889511958008790
19422 9 18272375277787495959
200 152 18131061680469143735
20201158 50 18334294253715358498
20279233 1 17894910728548728707
20281407 28 18335983094932745336
20281475 54 18412267203209895358
20645477 70 18337946792714739071
20871998 22 18199476467508334918
21501502 16 18266744567531519288
21501925 9 18412819209470569562
221490 88 18191592062540599659
23402539 116 17967805038335244430
23402655 69 18410568470666813445
23463225 33 18411983542158037174
23559900 14 18192420884555950842
2748010 2 18194675969787301220
53428517 54 18411136931052725646
581208 293 18411416233023735544
77492 1 17703791422543123009
8809292 202 18186808005922759291
> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
6.79
1.69
0.77
3.02
0.01
-0.04
-1.85
0.01
-0.51
0.04
0.56
0.07
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
561.43
> <PUBCHEM_SHAPE_VOLUME>
148.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$