9833996
-OEChem-09042104273D
21 20 0 1 0 0 0 0 0999 V2000
-2.2283 1.1583 1.1842 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 -0.4667 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 1.2526 -0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -0.0344 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8446 -0.7720 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 -1.0192 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 0.1490 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 0.2726 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8020 -0.5402 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 0.5356 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 -1.3609 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8321 -1.4688 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 -0.5042 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 -1.5995 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 -1.7300 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 0.4708 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 1.2232 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 2.0204 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 -0.0033 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 -0.7620 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 -1.5019 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 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 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9833996
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
54
56
61
67
13
52
23
72
8
58
21
57
31
70
33
42
60
74
73
19
28
17
51
16
69
41
4
40
65
18
34
22
26
20
63
30
27
24
48
46
35
25
43
15
59
7
53
50
62
44
71
29
64
68
38
1
49
2
39
47
32
12
66
45
10
14
9
6
11
5
55
36
37
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00960E0C00000003
> <PUBCHEM_MMFF94_ENERGY>
8.875
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15502370127851917574
13839132 238 16915397506315860233
14325111 11 18060421287598509866
14390081 3 16988844942948444792
20201158 50 15647049348218111594
20211469 26 18411130338167111071
20281407 28 16732702752996887498
20711985 327 18187088355828768700
23402539 116 17418363697847601069
29004967 10 16950288398862286412
3248919 1 18272091591055491982
5084963 1 18334013934348399629
> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
5.92
1.19
0.92
3.31
0.26
-0.04
-0.88
1.68
-0.96
0.15
0.05
0.23
-0.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
314.087
> <PUBCHEM_SHAPE_VOLUME>
117.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$