18827
-OEChem-09042103363D
25 24 0 1 0 0 0 0 0999 V2000
1.7646 -1.6777 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 -0.3232 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 0.3754 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 0.3119 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -0.2299 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -0.2909 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6042 0.4390 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 0.4019 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 0.9935 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 -1.3877 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -0.2572 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 1.4448 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 0.2906 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 0.1916 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.3902 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -0.1233 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -1.3029 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 -0.2326 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 0.3205 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 1.5091 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 -0.0085 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 0.4058 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 -2.0549 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 1.4604 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 1.0207 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18827
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
80
79
27
8
21
75
72
40
82
11
77
2
59
36
66
23
63
52
81
67
83
54
76
9
57
70
74
62
15
6
5
37
68
14
78
28
4
39
33
65
58
69
71
12
60
49
38
61
56
20
45
42
32
64
22
55
34
16
3
50
17
51
31
19
7
46
10
18
53
41
24
44
47
30
29
35
48
43
26
13
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe
> <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>
0000498B00000001
> <PUBCHEM_MMFF94_ENERGY>
2.5742
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113899368510023829
12932764 1 17489290976335580825
13690532 89 9151180847928008900
14123238 8 17749391490215642953
14325111 11 18412261710157635887
170605 34 18261110772845296490
17834076 25 18410013243117324509
190213 19 16415761946252890873
20279233 1 17385730183818240171
20645477 70 18340765923591243023
20719005 15 18410855473018344933
21119208 17 17060342937213119084
21293036 1 17346600793809993960
22485316 2 18334573534475373283
23402539 116 12324235101282451627
23402655 69 18272649022187194237
3248919 1 17167875131591580269
42 15 12251897096781496237
449060 50 18260833713100156389
449060 62 18411702084303218844
> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.31
1.04
0.69
4.15
0.3
-0.01
-2.26
-0.43
-0.68
0.02
-0.03
-0.03
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
318.57
> <PUBCHEM_SHAPE_VOLUME>
117.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$