527839
-OEChem-09042102253D
34 34 0 0 0 0 0 0 0999 V2000
2.3578 -2.0970 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 0.0427 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 0.8278 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 0.7560 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 0.0100 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.7236 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -1.3521 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -2.0658 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 1.6978 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 1.6999 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 1.6224 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 1.6221 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 -2.1027 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 0.1698 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 0.0708 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 1.8101 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 -3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 2.4802 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 2.1900 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 1.0864 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 1.0900 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 2.1921 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 2.4824 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 2.4282 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 2.0839 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 1.0152 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 1.0134 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 2.0857 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 2.4261 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -1.8749 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 -1.8749 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 -3.1861 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -1.6942 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
527839
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
14 0.14
17 0.15
18 0.15
2 -0.14
3 0.14
34 0.45
4 0.14
5 -0.14
6 -0.15
7 -0.14
8 0.08
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 3 10 11 hydrophobe
3 4 12 13 hydrophobe
6 2 5 6 7 8 9 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>
9
> <PUBCHEM_CONFORMER_ID>
00080DDF00000001
> <PUBCHEM_MMFF94_ENERGY>
40.0821
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18267583700771584719
11680986 33 18339354167782908450
13140716 1 18410855412889141051
13380535 21 18338813259268937927
13380535 76 18410844460738223631
13380536 237 18338503192700277507
13693222 7 18410577283702412065
13764800 53 18341902934477928977
14614273 12 18263914591841468045
14897335 6 18411409605525272389
15279308 100 18190458259935597990
15490181 7 18116145572229378715
15490181 8 18056486054126383783
15775835 57 18410586079800728513
15852999 172 18049405293347586989
16945 1 18122625221436801351
18186145 218 18269839705427142613
193761 8 18410573980888645543
20510252 161 18054229001251262688
20511035 2 18341041939521920118
20671657 1 18338245868630633972
21029758 27 17757570559504164014
21130352 189 17972876960587775228
21501502 16 18410578383203639763
21524375 3 18410855455854455915
22802520 49 17774178862893015060
2334 1 18410292540255647639
23402539 116 17910099545330927246
23419403 2 15099195693788999843
23552423 10 18334013891140692494
23559900 14 18201169819417601812
2748010 2 18410577279423353647
3060560 45 17760910863028478519
3071541 158 18118687608694925998
350125 39 18410301310578814171
353137 74 18191018113323333991
53812653 8 18046351004891138956
57177213 63 18189341332442510630
7364860 26 18272087150302251582
74978 22 18341050696727920055
81228 2 18050009088466399715
> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.75
2.67
1.07
0.65
0.9
0
-2.04
0
-0.54
0
0.06
-0.76
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
574.556
> <PUBCHEM_SHAPE_VOLUME>
166.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$