83081
-OEChem-12282221433D
34 35 0 0 0 0 0 0 0999 V2000
-0.7170 -0.1051 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 0.1052 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 0.6252 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 -0.6252 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 1.6528 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -1.6529 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -1.0573 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 1.0573 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 0.4036 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 -0.4036 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -1.2791 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 1.2790 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 3.0382 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -3.0382 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -0.5486 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 0.5486 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 1.3750 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 1.7050 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -1.3749 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -1.7050 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 -1.6316 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 1.6316 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 0.9662 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 -0.9662 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -2.0192 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 2.0192 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 3.3715 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 3.7644 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 3.0668 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -3.3717 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -3.7644 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -3.0669 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 -0.7206 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 0.7207 0.4043 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 7 2 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
83081
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
15 -0.15
16 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
33 0.15
34 0.15
4 -0.14
5 0.14
6 0.14
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
6 1 3 7 9 11 15 rings
6 2 4 8 10 12 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
0001448900000001
> <PUBCHEM_MMFF94_ENERGY>
47.875
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17703796868778218262
13294875 104 16890866130357775372
13464514 151 17763454024765225300
13839132 238 18044083558327257524
13898156 1 16226340209038911636
14142880 1 16976709912581591328
14817 1 13947726261621141631
15207287 21 18335974337547605251
15219456 202 18412262804952244787
15309172 13 18130504244657488562
15852999 172 17825644704186287487
16945 1 18410856568229724219
17844478 74 18411420613447597104
18175812 5 18338799017141469203
18186145 218 17489592302724954296
18380122 1 18410575076078425679
19049666 15 18122624950832463925
20344682 1 18410855498782867646
20600515 1 17676209104098375277
20645477 70 17775002328514501359
21061003 4 17988371373083374658
21501502 16 18194402190880145441
22802520 49 18193840331980468133
232386 152 17095807740791461163
23388829 49 16681464725042217344
23402539 116 18187070763463272039
23419403 2 16036277293970334138
23526113 38 17692526719663500831
23557571 272 18187092727926017279
23559900 14 18041274388286949786
2748010 2 18338516464127967277
3250762 1 18122626046049124527
4340502 62 17417521527685998607
44249140 249 18342462482516337152
474 4 15983392274859201536
568465 68 18200885083347156730
5845 1 10006352117268849685
77492 1 15769779065077143235
81228 2 18042701506929785229
8272917 22 17202782401355117699
> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.86
2.56
1.42
0
0
0.02
0
1
0
-1
0
0
1.53
> <PUBCHEM_SHAPE_SELFOVERLAP>
702.661
> <PUBCHEM_SHAPE_VOLUME>
174.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$