35701
-OEChem-12282221593D
30 32 0 0 0 0 0 0 0999 V2000
1.0408 0.2925 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -0.7397 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -0.0124 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -0.3935 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 0.9717 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 1.0466 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 1.6250 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 -2.0659 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 1.9596 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 -1.3281 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 -1.3371 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -2.3554 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 1.3428 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 1.5625 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -0.9545 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 0.3860 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 1.8702 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 0.6231 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3205 2.4570 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 -2.9115 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 3.0104 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -1.5680 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -2.4016 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 -3.3856 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 2.3901 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.7530 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 2.3116 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 2.0288 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4876 -1.7087 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 0.6882 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
35701
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.14
30 0.15
6 0.14
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
6 1 2 3 8 10 12 rings
6 1 2 4 5 7 9 rings
6 4 5 11 13 15 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>
00008B7500000001
> <PUBCHEM_MMFF94_ENERGY>
54.2497
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15529679403533019733
10608611 8 18337667508223869189
10616163 171 18411983589329090775
10967382 1 18411697707541549251
10980938 120 18411979152485306266
11132069 177 18411128134738079648
11471102 20 18411130325456165637
11806522 49 18339355383469441935
13140716 1 18267583511603262587
13221675 6 18341891909154266511
13380535 21 18412550885741631043
13380535 76 18335700576490166914
14144814 61 18412823564836361635
14576447 43 18057306487548782767
14790565 3 18194697075004198041
15196674 1 18411417293801607771
15219456 202 18409445852188707699
15375462 6 18410573963724094068
15442244 35 18124032321437069194
15536298 74 18343300336484213798
15775835 57 18342460356502237916
16945 1 18268984444062108825
18186145 218 18040996193995444270
19591789 44 17833838539656384410
200 152 18059844096240248215
20645477 70 18341607062902788783
21267235 1 18340212894885564179
21501502 16 18340487751122025305
221490 88 18337680728101915170
2255824 54 18188492363648320434
2334 1 18411979156722238283
23366157 5 18041846095605165906
23402539 116 18271237335425338892
23402655 69 18341884170208852845
23463225 33 18338513041081347330
23493267 7 17895197770082441890
23559900 14 18196645203586849786
2748010 2 18411979126673291479
296302 2 17313104189181102132
3312278 4 18412828010122238233
335352 9 17979353062611076101
34934 24 18341603828718236733
350125 39 18338234861004033112
394222 165 17968372468134923256
4409770 3 16312166725847670886
474 4 17604154838892281900
4990 188 17917723404702931444
5104073 3 18411136909794135499
528886 8 18412256268012013986
537710 114 18411702105593679345
53812653 166 18272081738295195416
57096353 35 18341607157186042311
58051976 378 18411980269461867412
7364860 26 18270680857913915758
8809292 202 18334580096821807747
9709674 26 18411140190827869487
> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.71
2.37
0.7
1.13
0.48
-0.05
-1.17
-0.81
-0.95
-0.05
-0.26
-0.11
-0.4
> <PUBCHEM_SHAPE_SELFOVERLAP>
734.491
> <PUBCHEM_SHAPE_VOLUME>
163.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$