102026575
-OEChem-10111920113D
55 55 0 1 0 0 0 0 0999 V2000
-1.2341 -3.6517 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -2.0170 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 3.3426 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0323 0.9729 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0719 -0.3261 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 -1.3840 -0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4500 -0.8167 0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2258 -2.8537 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4347 -1.9185 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6255 -3.2202 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 -0.7027 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -0.9138 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 0.5053 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -0.2521 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 1.6227 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -0.4612 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 2.9502 -0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1243 0.2210 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 0.0092 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 4.0559 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 0.6495 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 3.8174 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9739 0.3711 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -1.3055 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4972 -0.7098 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 -2.9844 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -1.7156 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -4.0231 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5771 -3.5878 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -1.0405 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 0.3786 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 -0.5167 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -1.9847 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 0.5475 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 -0.6486 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 0.8239 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -4.5794 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -2.7462 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 1.5862 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 -0.0787 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -1.5369 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 2.8706 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 1.2971 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 -0.1601 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 0.3957 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -1.0701 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 5.0149 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 4.1760 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 0.2618 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5315 1.7351 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 4.1727 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 2.9275 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 4.6719 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 3.6928 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8736 0.7823 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
102026575
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
5
71
80
90
33
25
78
36
7
85
21
73
63
87
89
94
8
98
113
58
83
93
35
46
75
102
114
27
116
23
108
82
24
6
119
39
70
81
38
111
99
49
65
77
29
107
103
52
117
13
79
44
22
84
17
88
96
105
32
16
60
40
11
42
45
115
100
64
59
120
54
48
20
31
4
104
92
67
26
91
72
10
50
55
74
2
43
118
109
95
19
9
76
30
28
86
51
53
69
110
106
18
61
15
112
66
47
62
97
14
12
56
34
57
101
37
3
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
13 -0.29
15 -0.29
17 0.42
2 -0.68
21 0.06
23 0.66
3 -0.68
34 0.15
37 0.4
38 0.4
39 0.15
4 -0.65
5 -0.57
51 0.4
55 0.5
7 0.14
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0614CD4F00000001
> <PUBCHEM_MMFF94_ENERGY>
30.5324
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88
> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410854344075455576
10087517 78 18334574642360937348
10165383 225 18201726111928757753
10411042 1 18050286170483604103
10454371 7 18411705370549961980
10670039 82 18408597067692943912
11315181 36 17968094269558979758
12091667 2 18334295409504893818
12107183 9 17974558105541052498
13073987 5 18334012774670988778
13885169 127 18410855474073542234
14508225 48 18054211392724346631
14598715 104 17987782104304100496
15152005 290 18266175029114674909
15328684 2 17823116996597317032
15419008 47 18131066078178480640
15419008 91 18059842992761344272
155225 5 18267583494825372112
15778101 99 18410856534028442752
15876981 60 18334579091672633205
16120349 189 18043520617554991757
16126227 98 18269278976304662121
17844677 252 18338239379277915040
20771845 165 18199757946458324926
21315763 129 18339360872601176460
23081809 10 17894624860585417562
23559900 14 17986668371506785650
445580 37 18408892836969538884
5283173 99 18413107256227102808
59567204 34 18411135818635694665
6327066 14 18191017916293298637
68570916 9 10159687007408507362
7808743 9 18337667512677248201
> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
20.75
4.8
0.76
63.38
2.96
-0.02
7.08
-0.68
-12.3
-0.42
0.37
-0.04
0.58
> <PUBCHEM_SHAPE_SELFOVERLAP>
862.397
> <PUBCHEM_SHAPE_VOLUME>
269.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$