1615
-OEChem-12262017553D
29 30 0 1 0 0 0 0 0999 V2000
2.6863 -1.6006 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 0.4403 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.0651 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 0.0357 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7600 0.4404 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 0.4759 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 -1.3647 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -0.6728 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 -0.5911 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2156 1.6665 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 0.5743 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 1.7223 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 -0.2511 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 -0.9401 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 0.7578 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 -0.2445 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 1.4279 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -1.6266 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -2.1320 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -1.4445 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -1.5987 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 1.0001 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 2.5573 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 2.6382 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8574 0.3085 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 0.0253 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -1.3230 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -1.4766 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -0.9838 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1615
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
24
6
17
9
20
10
21
25
16
23
13
8
11
7
12
15
18
22
2
5
3
14
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.27
14 0.56
2 -0.36
21 0.15
22 0.36
23 0.15
24 0.15
3 -0.9
4 0.27
5 0.14
6 -0.14
8 -0.15
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 9 11 14 rings
6 6 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
0000064F00000001
> <PUBCHEM_MMFF94_ENERGY>
29.0659
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15647595771670095943
11401426 45 18335699464225415016
11471102 20 18333449854449392268
13571099 22 18408888442421338393
13690532 89 18343301453275944063
14115302 16 17988643038513043247
14251717 144 18408323289334388474
14350558 41 17703796902847643854
14576447 43 18341327881079904903
14911166 2 18187372029876116278
14943859 89 13984666953338233721
14993402 34 18341618117758010446
15477762 27 18410013238674534238
15757776 16 18408039593980950618
16945 1 18188505643729027392
18186145 218 17676200291062581241
19422 9 18342178903617613643
200 152 18341612598709191312
20201158 50 18186526496665100114
20645477 70 18411139142839674447
21119208 17 18411136944085177783
21256008 61 18412544323005397864
21267235 1 18340216214684183478
21524375 3 8142082061335522024
21637258 2 16773238379949265526
221490 88 18118974821568855859
22485316 2 18201715176087290647
23402539 116 18272084946551265284
23402655 69 18334011688017362869
23559900 14 17775000224159744240
25 1 17822006493530486067
2748010 2 17757575292753101712
3060560 45 18259980483181469814
4047638 21 14345797149513754212
4072396 5 18041546015003955840
4990 188 17603302661524769659
522135 26 18335136497123610527
7364860 26 18130220587769307104
93112 12 18336826489450475983
> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.85
1.51
0.86
6.17
0.18
-0.04
-2.02
1.87
-0.83
0.12
0.26
-0.01
-0.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
570.924
> <PUBCHEM_SHAPE_VOLUME>
154.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$