100094
-OEChem-11122211173D
43 44 0 1 0 0 0 0 0999 V2000
-0.8553 -0.0381 -2.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 -2.2936 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -4.1249 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -0.0322 1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 2.0892 1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -0.5824 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8325 -0.6479 -1.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 2.5641 -1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 -2.2389 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -1.9617 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1357 -1.3711 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.1140 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 1.6779 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5796 0.3268 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 2.1378 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -1.6869 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 0.2704 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -2.9048 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 0.7071 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 1.2207 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 1.5526 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.9358 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 2.3501 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 1.1641 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 -2.1008 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -3.2933 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -2.1741 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 1.7377 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8818 -0.2499 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 2.1807 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 3.1590 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 -2.5467 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 -0.6022 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 0.4002 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 0.2082 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 1.5876 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 1.8761 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 2.5802 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4720 3.5209 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 2.5731 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 3.3084 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 -2.9388 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 -0.0584 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 21 2 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
100094
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
51
81
107
108
21
96
61
78
83
56
105
99
6
27
37
74
50
77
24
18
103
34
98
11
64
79
13
72
42
22
82
59
60
15
102
41
100
57
65
54
112
23
52
44
92
75
87
35
2
68
93
90
104
30
20
111
62
4
10
66
48
101
14
88
19
84
17
91
73
63
80
69
106
47
32
45
36
9
97
5
16
70
43
33
67
85
95
12
110
7
55
109
40
71
94
49
113
8
58
31
26
53
28
89
86
46
29
25
38
76
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.36
11 -0.18
13 0.33
14 -0.15
16 -0.3
17 0.57
18 0.66
19 -0.15
2 -0.65
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 0.66
29 0.37
3 -0.57
32 0.15
33 0.27
34 0.15
37 0.15
38 0.36
39 0.36
4 -0.65
40 0.15
41 0.15
42 0.5
43 0.5
5 -0.57
6 -0.73
7 0.03
8 -0.99
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 18 anion
3 4 5 24 anion
5 7 11 12 14 16 rings
6 12 14 19 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
2
> <PUBCHEM_CONFORMER_ID>
000186FE00000001
> <PUBCHEM_MMFF94_ENERGY>
34.0311
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.258
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18263098634160198508
10366900 7 18120373147283260077
10498660 4 18261383438675323685
11595378 159 17385718114807053641
12633257 1 18339635646853756378
13140716 1 18409440397754581770
14787075 74 18272076245606978117
15295992 7 18343858909892386450
19591789 44 18336548201081380391
20600515 1 17027670021660498582
21503847 285 17845373241260603617
22182937 141 18341044232912903064
23419403 2 17342138967071682711
23536364 44 17477505105197821726
23557571 272 18119523486687890822
23559900 14 17607804994057718789
238 59 18049700946100883039
2637199 183 18060423469505401252
350125 39 18188492359247883922
3797600 57 16660941992892046028
458136 41 18121228575803715563
469060 322 16950837124295837559
49207404 50 18334856069924150577
57527585 21 17768514342132563700
633830 44 18058447612882483205
6442390 28 18408609162178593595
7808743 9 18261395611061345244
81228 2 18115580594708840127
9981440 41 16983169406034371968
> <PUBCHEM_SHAPE_MULTIPOLES>
449.62
8.03
3.75
1.55
1.88
2.56
-0.11
-4.7
1.28
1.13
0.61
0.13
-0.59
1.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
948.78
> <PUBCHEM_SHAPE_VOLUME>
251.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$