7820
-OEChem-09042105423D
20 19 0 0 0 0 0 0 0999 V2000
-2.9164 0.7341 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -0.7335 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -1.4217 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 1.4214 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 0.4872 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -0.4890 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -0.2103 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 0.2099 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 0.2266 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 -0.2247 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 1.0991 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 1.1525 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -1.1177 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -1.1377 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -0.3887 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 -0.3490 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.0774 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -1.0747 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 0.3930 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 0.3489 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7820
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
21
3
9
27
10
14
26
24
15
28
16
7
5
2
19
18
20
12
23
25
17
13
22
11
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
00001E8C00000001
> <PUBCHEM_MMFF94_ENERGY>
11.054
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15913325784182426561
12932764 1 17168129165779578694
14325111 11 18410855507420287820
20201158 50 18343304742835952894
20279233 1 17489312987990362078
20645477 70 18200877262597254838
20719005 15 18410575089359024811
21119208 17 18410856551049854988
23402539 116 18060129921776483357
> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
7.67
1.06
0.58
0
0
0
0
-0.19
0
0.01
0
0
-0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
340.792
> <PUBCHEM_SHAPE_VOLUME>
114.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$