119956
-OEChem-09042102253D
34 34 0 0 0 0 0 0 0999 V2000
-0.0690 -1.9689 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 0.1014 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 -0.6408 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 0.0835 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 -0.6548 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -0.6049 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 1.4962 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 1.4784 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 2.1848 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -1.5055 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -1.5048 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -0.3702 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -0.3701 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 2.2756 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 0.0447 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 -1.7375 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 2.0368 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 3.2713 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -2.3602 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 -1.9082 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -0.9091 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.9078 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -1.9075 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -2.3595 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 0.6760 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -0.9931 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -0.5925 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 -0.5962 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 -0.9912 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 0.6766 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 2.0628 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 2.0632 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 3.3549 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -2.2824 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 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 6 2 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 17 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>
119956
> <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 0.08
7 -0.14
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 3 10 11 hydrophobe
3 5 12 13 hydrophobe
6 2 4 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>
0001D49400000001
> <PUBCHEM_MMFF94_ENERGY>
43.2902
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336559213240169471
10980938 120 18340207521664919733
11206711 2 18262801739913415141
12423570 1 9105701924741376033
12524768 44 18340208595396096878
12553582 1 18338521832874549763
12932764 1 17968097546977716259
13140716 1 18338518650393422107
13296908 3 18114180865246277785
13380535 21 18120951756207245078
13380535 76 18195521730272777504
14181834 199 18336534027657382692
14617773 55 17917724486776506529
15219456 202 18113895009455854477
161256 15 18410300219905170780
16945 1 18410573950828915367
18186145 218 18186801383436220247
193761 8 16249129095085061476
20588541 1 18193842771469345980
20645476 183 17101154803656506780
20645477 70 18411694422424571487
20871998 22 18341900632401708206
21501502 16 18411135809977019333
21501925 9 18339627997411441960
21524375 3 17689994956975977308
22802520 49 17554055333769129142
2334 1 18410575093311620425
23388829 49 18341598305031597938
23402539 116 18269266873144454406
23419403 2 17100820294380874638
23552423 10 18333735718956746852
23559900 14 17479174160203015358
2748010 2 18409159991755476101
3071541 250 18339941341330494468
5084963 1 18060700559046027155
528862 383 18336824311548784944
63268167 104 18269551801037208089
7364860 26 18272373117856938864
77492 1 17703794760217969701
81228 2 17978790108204815040
81539 233 18116146864998879580
> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.07
2.3
1.07
2.63
0.98
0
-1.61
0
-1.61
0
0.19
-0.44
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
576.61
> <PUBCHEM_SHAPE_VOLUME>
166.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$