12297
-OEChem-10201915423D
21 20 0 1 0 0 0 0 0999 V2000
2.7024 0.8523 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 0.6021 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -0.2067 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -0.0173 0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1993 0.4750 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -1.3971 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.3083 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 0.7244 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 1.6193 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -1.2106 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 -0.3254 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 -0.0854 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 1.4872 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 0.5733 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -2.1409 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 -1.7347 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -1.3705 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 -1.3168 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 -0.3955 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 0.1967 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 1.7133 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 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
M END
> <PUBCHEM_COMPOUND_CID>
12297
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
26
11
20
13
28
23
18
10
1
30
27
16
22
29
8
12
25
14
4
3
24
19
7
9
21
15
2
17
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
4 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
0000300900000006
> <PUBCHEM_MMFF94_ENERGY>
1.1679
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17275095133340107961
14325111 11 18410292497727643027
14390081 3 18410571799129479889
15310529 11 18272084985490788125
20651381 32 18340477868713565589
23552333 60 18202283567843585986
23552423 10 18262522463928330515
29004967 10 18408604755557614864
3248919 1 18410566267432862913
5460574 1 10231758894253310977
> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.93
1.08
0.65
2.57
0.23
0
0.31
0.03
-0.66
-0.08
0.03
0.02
0.15
> <PUBCHEM_SHAPE_SELFOVERLAP>
238.759
> <PUBCHEM_SHAPE_VOLUME>
93
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$