61590
-OEChem-09042106283D
24 23 0 0 0 0 0 0 0999 V2000
2.1860 0.4066 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 -1.0096 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -1.7250 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 -1.5043 -1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 0.4381 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 1.3286 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 0.1319 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 -0.7335 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 0.9484 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 0.5732 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -0.6594 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 1.8050 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 0.8683 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 1.1818 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 2.0427 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 1.8007 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 0.4799 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 1.8362 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8062 0.2399 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -0.3092 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 0.6914 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 1.9630 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 2.6934 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 1.7089 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 2 0 0 0 0
3 8 2 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
8 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
61590
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
82
27
85
107
69
58
14
35
34
30
48
94
6
105
50
42
13
76
86
81
22
47
18
4
80
21
92
10
8
53
98
108
102
70
33
66
37
2
103
93
79
5
106
23
96
29
67
90
97
109
7
52
11
54
44
41
25
62
65
95
60
19
15
40
3
49
28
38
101
24
104
68
84
55
20
78
17
39
45
91
100
16
59
88
57
31
73
46
87
9
77
72
32
89
83
75
61
43
12
74
63
26
51
36
99
56
71
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.72
2 -0.57
3 -0.57
4 -0.57
5 0.12
6 0.06
7 0.45
8 0.51
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
1 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0000F09600000001
> <PUBCHEM_MMFF94_ENERGY>
8.6709
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378
> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17131826594866260741
11715629 250 18115021897115595717
12006461 19 9367341548272486829
122479 349 18263644120792658576
12251169 10 12179852709847105336
14251710 61 9655571933198846989
14325111 11 18407760339301787466
14897335 6 18409726253149385187
15219456 202 18341057367017937070
15775835 57 18040996228397211793
170605 34 18410572855590896058
177051 138 9439109958268107029
17834072 32 18262805188952144756
18186145 218 18338246963541183390
20281407 28 9871480819868761908
20605781 2 18411418431625446137
20645477 56 18335425655749509925
20645477 70 17988084378873644823
20671657 53 17341828720246466150
20871999 31 17560507517319791439
22485316 2 10231763275209708116
22926399 37 18060420222594690673
23402539 116 18409439319554013164
23402655 69 18060138730084500845
23500284 214 18261397770875753816
23557571 272 18337688514819243335
3248919 1 17703509878973802627
449060 50 18411703179799636133
7364860 26 18191581943724322434
94968 8 10375869684467623004
> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.92
1.68
0.78
1.47
0.05
-0.03
-5.06
-0.47
-0.69
0.11
-0.2
0.19
0.64
> <PUBCHEM_SHAPE_SELFOVERLAP>
425.518
> <PUBCHEM_SHAPE_VOLUME>
137.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$