5460049
-OEChem-10191923443D
20 19 0 1 0 0 0 0 0999 V2000
-0.9812 -1.1843 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 1.4390 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -1.5710 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 -0.2381 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 -0.5066 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 1.5864 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -0.3297 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4196 0.5076 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 0.5562 0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6596 -0.3500 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -0.2839 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 0.3742 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 -0.9740 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 1.1205 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 1.1601 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 1.1678 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 -0.9568 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -1.8494 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.9053 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8422 -0.0677 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5460049
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
20
30
6
25
35
28
29
33
36
17
32
12
37
22
39
16
27
4
34
3
40
24
23
19
18
10
21
14
31
13
41
38
9
7
8
1
11
2
26
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.51
11 0.45
12 0.72
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.5
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.28
8 0.06
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
32
> <PUBCHEM_CONFORMER_ID>
0053505100000005
> <PUBCHEM_MMFF94_ENERGY>
13.9834
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11386367049602142923
12932764 1 14404896938888780267
13380535 76 18411983572117832890
14325111 11 18412265004234028225
14993402 34 18202282519950517885
15310529 11 18408881806934262427
15775835 57 18270967959007594900
170605 34 18334859428656914122
17802600 8 18408599262521549832
190213 19 17561367270386783089
200 152 18273490170120322909
20201158 50 18334580130912092027
20528008 55 18186519929744493987
20645477 70 18338231545047044839
21028194 46 18335424564669444224
21293036 1 17917712413390971233
23235685 24 17132115732011671839
23402539 116 17894622682198221535
23402655 69 18341610395607473749
57812782 119 18259985963649072473
> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.9
1.27
0.71
0.57
0.09
-0.01
0.31
0.23
-0.45
0.14
0.27
0
0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
413.945
> <PUBCHEM_SHAPE_VOLUME>
125.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$