8864
-OEChem-10091911373D
24 24 0 0 0 0 0 0 0999 V2000
-1.2081 -0.0262 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -0.0261 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.6387 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 0.6846 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.6845 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -1.3556 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.3555 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0202 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 1.3879 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 1.3878 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 1.4192 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -0.0242 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 -0.0244 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 1.4190 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6763 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -1.8840 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -1.8839 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -3.0550 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 0.6737 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 1.8967 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 2.1358 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 2.1358 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 1.8965 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 0.6736 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8864
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
2
3
10
11
7
6
4
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 0.14
5 0.14
6 -0.15
7 -0.15
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
000022A000000001
> <PUBCHEM_MMFF94_ENERGY>
17.6912
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950863405221450209
13380535 21 18335435555364452998
13380535 76 18408879654939648622
13839132 238 18342744060873060404
14325111 11 18409730664033247597
14390081 3 18272649060483210133
15775835 57 18272375222259162193
16945 1 17894348882159127590
20645464 45 18342458196545164228
20653085 51 17489602150826650457
21040471 1 18334580165424863054
21524375 3 18411975862497990630
23235685 24 18335138691424838900
23500284 214 18271529792169526664
2748010 2 18334584533311936911
305870 269 18335976463524417456
369184 2 18057040426987767466
6333449 129 18339640165032653430
7364860 26 18198904695496947694
81228 2 17974573798892427115
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.25
1.91
0.84
0
0.7
-0.04
-2.95
-0.66
0
-0.41
0
-0.18
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
413.775
> <PUBCHEM_SHAPE_VOLUME>
117.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$