446220
-OEChem-12262015503D
43 45 0 1 0 0 0 0 0999 V2000
-0.6923 -0.1549 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 2.7599 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 1.7946 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 -2.3104 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -0.3456 -0.8103 N 0 0 2 0 0 0 0 0 0 0 0 0
3.0908 0.1240 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5793 -1.6811 -0.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6155 0.5331 0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4745 -1.1044 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.3020 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 -1.4497 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 -0.6278 0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5776 -0.3774 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 1.7488 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -1.1061 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 3.9831 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 -0.4858 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9396 -1.1079 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 0.6932 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 -0.5255 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 1.2756 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4853 0.6662 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.9639 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -2.2915 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 0.8389 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -1.1442 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -1.1078 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -2.8803 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 -2.9750 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -0.9525 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 -2.4399 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 -1.2861 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 -0.7386 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -1.0098 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 0.6360 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 4.3820 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 3.8209 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 4.7053 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 -2.0340 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 1.1805 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9626 -0.9994 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 2.2020 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4679 1.1195 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
446220
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
8
9
3
16
7
6
12
11
5
10
13
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
12 0.28
13 0.27
14 0.66
15 0.63
16 0.28
17 0.09
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.81
6 0.27
7 0.27
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 cation
6 17 18 19 20 21 22 rings
8 5 6 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
0006CF0C00000001
> <PUBCHEM_MMFF94_ENERGY>
64
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822013103606382875
10906281 52 18334305288077114432
116883 192 18270122292684299228
12011746 2 18342745091712729926
12166972 35 18131070424621625529
12403260 363 18341040870523040467
12553582 1 18409451349620246088
12633257 1 18334285474728287539
12788726 201 17971476200465794930
13134695 92 18334854996139790948
13140716 1 18263077880456231090
13464514 151 18190189073303783256
13583140 156 18040720290129595123
15163728 17 17536895620793231924
15210252 30 18188226324847187260
15238133 3 18261108556832082266
15475509 8 17985291593495280804
15664445 248 18341908372449669428
15848700 24 18341891853435677734
15848702 151 18271523100963686415
1601671 61 18341055138098410276
17349148 13 18059855047979883707
17492 89 18340766069710172023
17818456 19 17702955721145653257
17844677 252 18410859884788586611
18186145 218 18410004438766683571
18335252 114 18192981631608173477
18681886 176 17988640835136869522
19078846 21 18261950747920193664
20645477 70 18340486780559649671
21033648 29 17023169536364017973
212847 35 18114179700988633907
21421861 104 17754454556256848274
21478907 32 17905324022871606578
21709351 56 18341886390595993367
21860390 5 18340768233982909764
22289505 5 18335979779133766093
22393880 68 18197506335749430828
2255824 54 18410572924489889850
23402539 116 18269547256582202131
23558518 356 17754174498608749907
23559900 14 18202560704681729515
3004659 81 18202562878499547081
3060560 45 18202568384558379022
312423 11 18059023886087804681
345986 75 17462261561736414858
34934 24 18410011057279839594
474 4 18264201581566872649
5104073 3 18411138078341692611
543358 83 18411142441506257468
5895379 119 17702401584127740329
5939293 188 18410854382502989600
633830 44 18409722989681193567
67856867 119 18271232941436619593
7164475 11 17974289824930286038
7364860 26 18341051938226910104
7495541 125 18114187457820961547
74978 22 18337112362226141859
7832392 63 18411699932413872746
84936 182 18055634168374335688
8509985 295 18261105227852801795
9709674 26 18340487893241490067
9971528 1 18343580711870123546
9981440 41 17760921144827218681
> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
10.14
2.94
1.08
11.58
3.06
0.01
-0.99
1.2
-2.6
0.27
-0.64
-0.15
-0.64
> <PUBCHEM_SHAPE_SELFOVERLAP>
910.831
> <PUBCHEM_SHAPE_VOLUME>
233.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$