439162
-OEChem-02282313113D
19 18 0 1 0 0 0 0 0999 V2000
-2.2333 -0.0311 -0.0588 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -0.4108 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -1.4308 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 0.1967 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 1.5173 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 0.0500 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 -0.9531 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -0.1116 -0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3323 0.4192 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 0.7543 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -0.2045 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 1.4415 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 0.4179 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 0.7905 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 1.7755 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -1.3774 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -0.7117 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 1.9598 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 0.1800 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439162
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
7
20
14
21
19
5
10
2
15
18
6
8
4
17
9
16
3
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 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>
0006B37A00000001
> <PUBCHEM_MMFF94_ENERGY>
-18.3214
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.642
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967532398169500292
11062470 55 13190332478870119158
12932764 1 18412832360623376588
14325111 11 18410571773528130430
14390081 3 18409444778178059788
15310529 11 18412255125782886727
15775835 57 18342460322390419379
190213 19 17489869341021560044
20201158 50 17822008722233364674
20645464 45 17022905635855275529
29004967 10 18040723562546111728
3248919 1 17240770570442941494
> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
6.07
1.11
0.87
2.29
0.01
0.28
0.14
-0.33
-0.21
-0.1
-0.58
0.03
-0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
309.866
> <PUBCHEM_SHAPE_VOLUME>
113.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$