7651
-OEChem-10261502013D
30 30 0 0 0 0 0 0 0999 V2000
0.6249 0.4912 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 1.7778 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -0.9177 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.3539 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 -0.6442 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -2.0117 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 0.9658 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 1.0105 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 0.3967 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 1.0163 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 -0.7864 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 0.4458 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -1.3571 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 -0.7409 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 -1.2666 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 0.1533 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 1.1175 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 -0.3885 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9297 -1.5317 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 0.1767 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -1.7668 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -2.1865 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 -2.9554 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 2.1021 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 0.7775 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 1.9396 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 -1.2761 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4131 0.9250 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 -2.2815 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -1.1855 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7651
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
7
38
19
3
31
6
30
33
21
4
18
15
39
26
5
34
2
16
10
11
23
27
8
9
17
29
22
32
25
20
14
37
13
35
28
36
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
4 0.06
7 0.66
8 0.42
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 9 10 11 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
00001DE300000001
> <PUBCHEM_MMFF94_ENERGY>
24.6233
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 12319462103999728233
11137873 295 18410864230831298899
11543360 7 17386299790744136436
122479 349 9799148317975371395
12251169 10 12535622782558016281
12707595 3 18202291303158748716
13296908 3 18410575127887272921
13705890 14 18260832613599155964
13897977 13 10303799991448663467
13897977 58 11887666303732949563
14123260 362 13551191065693327543
14251717 144 18413670197316743950
14252887 29 17346322570677304206
14350558 41 18408611365717940300
17834072 14 18412257307758050986
17834074 16 18408324388777606927
18186145 218 17967526878983829749
19107657 46 18413111649430513974
19433438 38 18113899334008016734
19862831 5 15357698582639611740
1986462 14 17894630357621102247
200 152 17988921171883787359
20201158 50 18409733936888290162
20233049 118 9439399125842779962
20279233 1 18409729586075597048
20281475 54 18339653234998053652
20645476 183 15574715824254367051
20645477 70 18202563990299971725
20671657 53 18342179934035328864
21501925 9 18131630080314063888
22169311 21 18410289259090264753
22485316 2 18202001057805987533
2255824 54 18130511950056047500
22646028 28 18131355180652734582
23402539 116 16805319981647959382
23403322 49 18409731733601709311
23557571 272 17895462721951465973
23559900 14 18335415798641706220
251288 83 16988837285591455058
4921388 177 16371020628054760099
57812782 119 18410855464428410398
90316 7 14907918058588945915
93112 12 17894635863310343917
9709674 26 18408046216562402427
9882013 296 13254789144498233642
> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.71
1.66
1.02
0.53
0.28
0.02
2.61
0.94
0.54
-0.14
0.04
-0.05
0.64
> <PUBCHEM_SHAPE_SELFOVERLAP>
556.278
> <PUBCHEM_SHAPE_VOLUME>
162.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$