148710
-OEChem-09042109023D
35 36 0 1 0 0 0 0 0999 V2000
-3.8789 0.0209 1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0940 -2.1463 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -1.1432 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 0.0704 -0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3793 1.4401 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 1.1213 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 -0.2380 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.9396 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -0.7619 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 0.1362 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 2.0143 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 1.5147 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 -0.2679 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -0.3699 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 -2.2254 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 2.4791 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -0.7049 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 2.1546 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 1.8671 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 3.0773 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -1.2485 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 0.4628 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -0.2901 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 -1.2283 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 0.3580 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -2.8008 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -2.5585 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -2.5254 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 -0.8463 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 2.2238 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 3.4968 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.5157 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 0.1667 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -1.4948 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -1.9357 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 8 2 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
148710
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.14
11 -0.15
12 -0.14
14 0.14
15 0.14
16 0.14
17 0.28
2 -0.57
20 0.15
29 0.4
3 -0.68
35 0.4
4 0.34
5 0.14
6 -0.14
7 0.09
8 0.42
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 6 7 8 rings
6 6 7 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000244E600000004
> <PUBCHEM_MMFF94_ENERGY>
49.0319
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18340783563248248500
10967382 1 18409162246586523408
11132069 177 18337661005521895080
11206711 2 18262512594030324077
11458722 379 18336830792955355310
11471102 20 18410004459677186621
11680986 33 18265616666022145872
12032990 46 18410296916837598992
12236239 1 17846497054809865621
12553582 1 18337104575376353834
13140716 1 18337389456177682491
13221675 6 18409165493645148171
13380535 21 18193283115687178056
13571099 22 18340763848752487877
13862211 1 18410285874915005098
14115302 16 18114472209709831238
14250199 8 18412822516658807997
14790565 3 18265630809176118632
14911166 2 18408317765874538287
15196674 1 18338233868549927193
15536298 74 18342736364418461312
15848700 24 18343293752457448844
15848702 151 17846783974929648574
16945 1 18336538348447197129
17804303 29 18410578374671539056
18186145 218 18261670458301708872
19026448 5 16917349272572619033
19422 9 17917429869241794981
19591789 44 18336834194247901875
200 152 17775560944508180535
20645476 183 17167866378285168706
20645477 70 18339912809836224117
20871999 31 18337401448406828772
21029758 11 18342173354425181624
21029758 27 18187376406073523957
21267235 1 18411144640703787707
21501502 16 18267584795787843233
221490 88 18264775530958016650
22182313 1 18118120496538263131
2334 1 18120651598127974251
23366157 5 17969499484839017008
23402539 116 18270113505629448942
23463225 33 18335414681839069344
23493267 7 17095240294096945105
23557571 272 18058458599946461516
23559900 14 18411702102353305246
2748010 2 18191302886718630089
3286 77 16988832917071644969
335352 9 18338797819072661685
5104073 3 18339079393070828697
7364860 26 18271524316471417304
74978 22 18409726300420314835
8809292 202 18261116304504918963
9709674 26 18265892651671988387
> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.03
2.28
0.86
1.87
0.39
-0.11
-1.63
-1.57
0.97
0.16
-0.29
-0.1
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
712.517
> <PUBCHEM_SHAPE_VOLUME>
188.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$