16591
-OEChem-09042105463D
20 19 0 0 0 0 0 0 0999 V2000
0.8531 -1.4297 -0.2648 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.1512 0.6782 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 0.0308 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 0.0333 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 1.2545 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -0.2009 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 0.1109 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 1.3524 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -0.8698 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 0.0255 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 0.0296 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 0.9349 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 1.2791 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 1.2386 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 2.1772 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 0.7173 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 -0.7913 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -0.7239 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 1.5139 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 2.2233 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
16591
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
61
12
9
67
29
68
59
62
32
70
30
20
15
43
60
28
54
22
65
41
35
66
57
13
40
69
33
19
47
52
16
17
45
51
18
31
10
49
21
39
44
37
53
56
64
3
7
23
27
48
55
8
42
4
24
2
36
34
58
14
11
25
46
50
5
26
38
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
18 0.15
19 0.15
2 -0.23
20 0.15
4 0.23
6 0.37
7 -0.29
8 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 8 hydrophobe
3 1 3 4 hydrophobe
3 2 6 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
000040CF00000001
> <PUBCHEM_MMFF94_ENERGY>
-4.8467
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332
> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18407764732984869925
10149128 76 18411420604873512690
122479 349 18333734645225199530
14251710 61 10375568431266832101
14325111 11 18410011043819911766
14390081 3 18410573959751061903
15775835 57 18342174466336070351
170605 34 18408886200538386003
177051 138 8574710204314675368
20211469 26 7925914764126901985
20281407 28 9871753494125264574
20605781 2 18335981991669755117
20671657 53 13686301279154631522
20711985 344 13182472005935313947
21119208 17 16200434667158836292
21293036 1 17203609310807242906
22485316 2 9583522001266121190
23235685 24 18335415768344306927
23500284 214 18261117382551902409
> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
7.66
1.52
0.77
1
0.03
-0.02
-4.78
0.11
-0.01
-0.09
-0.06
0.11
0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
278.721
> <PUBCHEM_SHAPE_VOLUME>
120.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$