33032
-OEChem-02282312433D
19 18 0 1 0 0 0 0 0999 V2000
1.8673 1.4740 -1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 0.7071 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 0.7410 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -0.2347 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -1.7797 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1238 -0.6649 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -0.7970 -0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9609 -0.0832 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 0.5241 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 0.1132 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -1.6486 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -0.0337 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -1.1268 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -0.7486 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 0.8967 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 -1.9245 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -2.6805 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 2.3275 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 0.8235 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 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
M END
> <PUBCHEM_COMPOUND_CID>
33032
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
21
16
20
22
11
26
12
29
13
27
14
18
30
4
9
3
25
10
23
5
7
19
17
24
28
2
6
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
0000810800000001
> <PUBCHEM_MMFF94_ENERGY>
6.4573
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18114172047710138944
10857977 72 15936421056452836647
12897270 3 15554175825776144829
12932741 1 17167865236071508295
12932764 1 18335707092039925015
14390081 3 17847062198721526473
15775835 57 18060704991489316993
19973954 147 18114745928076065853
21040471 1 18270684302234905758
230 275 18410014338180945724
23552423 10 17559964220941829943
3248919 1 18334858337750954131
> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
4.65
1.28
1.04
2.76
0.18
-0.02
-1.11
0.54
-0.87
0.05
0.01
-0.11
-0.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
336.76
> <PUBCHEM_SHAPE_VOLUME>
108.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$