91753506
-OEChem-12282219353D
39 40 0 1 0 0 0 0 0999 V2000
0.4224 0.6887 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2140 1.9499 0.4376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5202 -0.3588 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 0.3408 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.8144 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 0.3420 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 -0.6304 0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3762 -1.6998 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1978 -1.7154 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -2.4344 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 3.2528 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 0.1146 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -2.6403 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 0.8767 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 0.0994 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 0.8469 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 1.9204 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -0.1043 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 1.2521 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 2.4648 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 2.0628 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 0.1911 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 -0.0013 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -1.1401 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 -1.3487 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 -2.4670 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 -3.3572 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -2.7506 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 3.3251 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 4.1116 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4329 3.3391 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 -3.2885 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -2.1311 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -3.2718 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 1.2402 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 0.2842 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 1.7716 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 0.6420 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 -0.4542 1.2276 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 4 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91753506
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
8
9
4
3
6
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
3 -0.28
38 0.15
39 0.15
6 0.14
7 0.14
8 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 6 rings
7 1 3 4 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
05780C2200000002
> <PUBCHEM_MMFF94_ENERGY>
33.0089
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.174
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338797934851986660
104564 63 17764871290604877502
10967382 1 18411139147155474240
10980938 120 18410294722183157283
11031198 65 18334303101347812909
11471102 20 18410853223004062581
11578080 2 13120806149979417167
116883 192 17837209273061504989
12654215 9 18190449476774937293
13140716 1 18196087978576739152
13380535 21 18336836402040167075
13380535 76 18337105799342001179
13897977 150 18337953505990897155
14251717 144 18411696582661226255
14614273 12 17044293636581412128
15219456 202 18260265205648880191
15490181 7 17978793737663033746
15775835 57 18264776621652609757
16945 1 18339919410905532633
17775402 16 18339358561206988773
18186145 218 18343586265431746221
18219364 16 18265629855676821041
193761 8 17186442339521055970
20588541 1 18334017219676712085
20606313 2 18410571747742645195
20645477 70 18410851028471343111
21041028 32 18195812860462830081
21130352 189 18266172842585495734
21501502 16 18338792437589701567
21524375 3 18191018117491778658
21639500 275 18339347643816763077
21947302 44 18408318878392432491
22802520 49 18042679507954210749
2334 1 17763465418975760536
23419403 2 16169118183792701802
23559900 14 18127986398403203932
23598291 2 18059848433803919415
238 59 17975937052040867813
25 1 18408887372985063677
2748010 2 18194959639180927172
3060560 45 18340484564335530125
3071541 158 18261674749216832374
3071541 250 18268720406689855022
3286 77 18261957349802087159
350125 39 17834122222288613288
528886 8 18339641247380366320
53812653 166 18341049721933731440
63268167 104 18411985749507626210
6438718 38 17122807043354239277
7364860 26 18412545409658542938
77492 1 17632579323251423051
81228 2 17402890025295477762
8272917 22 18270975557289849851
> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.8
3.18
0.89
3.34
0.39
0.08
0.02
0.43
-2.3
-0.02
0.39
0.15
0.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
629.481
> <PUBCHEM_SHAPE_VOLUME>
176.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$