7824
-OEChem-09042106473D
23 22 0 0 0 0 0 0 0999 V2000
2.7620 0.7607 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -1.3600 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 0.4595 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 -0.3150 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -0.4865 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 0.6064 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 0.2783 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 -0.1423 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 0.1988 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 1.0498 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 1.1655 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -0.9269 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -1.0127 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -1.1748 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 -1.0954 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 1.2064 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 1.2800 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6852 0.9507 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7416 0.8759 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 -0.4174 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 1.0210 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -0.4065 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 -0.4007 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 4 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
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 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
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7824
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
52
19
44
40
32
50
30
6
49
7
27
4
37
45
25
3
47
21
34
51
2
14
24
26
28
8
46
20
22
5
38
43
36
17
16
9
15
41
33
31
11
18
39
35
42
10
23
13
29
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.06
8 0.66
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
00001E9000000001
> <PUBCHEM_MMFF94_ENERGY>
2.6544
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093590649609
12932764 1 16988266608627910281
14325111 11 18410856542908319791
17834076 25 18333453144563100621
18342897 14 18060422404601366921
190213 19 17346884459209372137
20201158 50 18333453144468239683
20279233 1 17894919524836968867
20645477 70 18340201874136775927
20719005 15 18410573993746660481
22485316 2 18335135389038093291
23402539 116 17240755211814035823
23402655 69 18341326713270702661
3248919 1 14418141660288918921
> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.31
0.93
0.6
2.8
0.15
0
-0.61
0.26
-0.27
-0.01
0.05
-0.01
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
311.314
> <PUBCHEM_SHAPE_VOLUME>
112.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$