31209
-OEChem-10241505113D
33 33 0 0 0 0 0 0 0999 V2000
1.8178 3.4983 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -0.0181 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 -1.0446 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 0.8274 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -1.8604 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1398 1.7911 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 -2.8613 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 1.5759 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 0.3324 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 3.1391 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -0.6426 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 0.1460 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 -1.8250 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -1.0364 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 -2.0219 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 0.6530 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -0.5481 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -0.5215 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 -1.7230 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 0.1518 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 1.3741 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -2.3959 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -1.1891 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 -3.5666 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1561 -3.4342 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -2.3531 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 2.3513 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 3.8179 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -0.5019 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.9058 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 -2.5924 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -1.1900 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -2.9425 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
31209
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
64
15
61
59
26
53
55
39
50
21
16
31
38
66
11
57
34
36
8
52
7
46
20
27
58
3
62
17
22
32
65
24
35
42
9
12
63
43
56
51
40
10
14
45
25
19
2
37
44
29
13
33
48
41
49
23
4
18
30
60
47
28
5
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000079E900000001
> <PUBCHEM_MMFF94_ENERGY>
24.1995
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18049725118372113730
12553582 1 18411703162466961670
13533116 47 18125724737054430707
15279307 12 17624139695150291263
15375462 189 18340499961851314796
20291156 8 18409451354084336718
20645477 70 18047172318839978919
20871998 22 18410009961561986888
21665056 4 17257371839192514694
22445834 79 17983584288661439201
2255824 54 18049446147256315964
23530152 11 17328021482684485396
23728640 28 17615956717125773538
27216 239 11023526030535115679
458136 41 17831312948557648016
7097593 13 18271815678177597633
7364860 26 18195529413811352328
81228 2 18051394194045211272
> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.99
3.78
1.02
5.47
2.63
-0.01
-8.21
0.82
2.57
-0.31
-0.64
-0.28
-0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
605.163
> <PUBCHEM_SHAPE_VOLUME>
178.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$