5280862
-OEChem-10012102373D
34 36 0 0 0 0 0 0 0999 V2000
-0.1973 1.0270 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -2.4470 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -1.7174 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7741 -2.7182 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 3.0036 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 1.1536 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 -0.4002 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 0.8528 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 -0.0938 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -1.3561 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 -1.5925 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 0.2336 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 -0.5171 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 1.9991 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3370 0.6309 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 1.8866 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 0.2796 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 0.4970 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 0.5888 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 0.8063 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 0.8522 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3257 -2.9686 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 2.9784 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 0.5415 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 0.0879 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 0.4653 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 0.6235 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 1.0105 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 -2.4403 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -2.2555 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 -3.3092 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -3.8389 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 2.7418 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4167 1.1404 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280862
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.09
11 0.47
12 0.03
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
34 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <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>
57
> <PUBCHEM_CONFORMER_ID>
0050945E00000001
> <PUBCHEM_MMFF94_ENERGY>
73.6776
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268690845252727976
10411042 1 17761213619453044163
10498660 4 18411982425245533297
10616163 171 18336830878596218883
10646746 165 18412542119877092120
11578080 2 16952800662604437086
11963148 33 18263920119671483643
12107183 9 17899965055000555026
12236239 1 17676202511756027440
12390115 104 18270694077739129985
12403259 415 18131067177679272600
12403814 3 17313097553884040973
12788726 201 17318751418805167418
13140716 1 17976263753134097955
13540713 4 18264785259517962347
15042514 8 18121222248958627803
15196674 1 18410011000864899106
15536298 74 18268431243784962111
16087824 20 18411416259838784983
16752209 62 18337950216003958362
16945 1 18410013281972555203
17980427 23 17822297911024366468
1813 80 16733533907375029810
18186145 218 17918279761517510952
19784866 170 18408324363086840017
20510252 161 18343023302398355017
20645477 70 16916800560963038974
20691752 17 17241050885858032163
20715895 44 17681817528476571765
21033648 29 18059562642390754016
21279426 13 18270407079592543902
22149856 69 18047214977315642929
22182313 1 18267607774153592447
2334 1 17617661398688995259
23366157 5 17969787363063560922
23402539 116 18341326781974277260
23557571 272 18271812362531611532
23559900 14 18342743966758203020
2748010 2 18264777562788706023
2916195 48 18201150053297701464
34934 24 18339356371406871997
469060 322 18264791989694448553
474 4 17821452339290220088
495365 180 17845357861035184650
5104073 3 18191312576903543329
5265222 85 18196661903347689518
58051976 378 18410011014103216229
59755656 215 18339646625402211614
7364860 26 18127407843857370566
7808743 9 18335984246337934704
9709674 26 18411706477875875967
9981440 41 18334297569361884155
> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
10.14
2.77
0.94
4.95
1.32
0.01
-6.21
0.11
-2.31
0.28
0.99
-0.02
0.65
> <PUBCHEM_SHAPE_SELFOVERLAP>
929.602
> <PUBCHEM_SHAPE_VOLUME>
221.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$