30773
-OEChem-09292113133D
29 29 0 0 0 0 0 0 0999 V2000
-2.9963 3.2133 0.2725 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 1.3214 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 -1.6366 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -0.1828 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 2.1816 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.6683 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -1.3566 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 0.2566 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 0.8840 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -0.5216 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 1.1002 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -0.6458 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -0.3198 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -2.7866 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 -4.0671 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 1.8915 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 2.2855 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 1.4675 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 0.1194 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 1.5623 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -1.1728 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -1.1865 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 0.1535 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 -2.7403 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -2.8243 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 -1.7370 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -4.1635 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -4.0816 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -4.9393 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 13 2 0 0 0 0
5 11 2 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 16 2 0 0 0 0
7 12 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
30773
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
103
55
101
53
97
88
68
67
104
10
48
38
47
99
42
33
16
36
58
85
72
75
102
100
95
64
5
4
44
82
45
81
24
89
62
94
7
96
73
77
83
37
71
87
29
18
59
20
54
65
9
107
17
52
12
84
93
25
8
78
31
41
90
91
63
92
19
22
86
105
39
35
106
60
98
26
66
49
61
34
32
57
15
21
74
46
23
30
28
50
79
80
56
6
76
40
3
11
70
2
51
43
14
27
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
11 0.72
12 0.36
13 0.72
14 0.37
16 0.8
17 0.4
2 -0.87
26 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 -0.56
8 0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 donor
1 7 acceptor
3 8 9 10 hydrophobe
4 2 4 5 11 cation
4 3 4 6 13 cation
6 4 5 6 11 13 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
9
> <PUBCHEM_CONFORMER_ID>
0000783500000001
> <PUBCHEM_MMFF94_ENERGY>
41.3396
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562
> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 16464165394545423817
12500047 106 18340485569595481228
12553582 1 18121496014616572835
12788726 201 18342447175769898095
13538477 17 18334570257003765894
14178342 30 18336811083424021096
14787075 74 17541655462775191028
15279307 12 18260268512594421594
15309172 13 18196105338913865553
15375462 189 18043811111271855699
15669948 3 18410009940171370924
15775835 57 18115596924385444088
15852999 172 17987513702247268204
15906896 17 18271796917776266711
16752209 62 18411413982371292607
16945 1 18411702096993071901
20510252 161 18201164252158973177
20645476 183 18115607949260239373
20711985 344 18341050808565952911
20871998 184 18058736934368558278
2255824 54 16684015588124740535
23493267 7 18343026558289422692
23526113 38 17561094574687287470
23557571 272 18202012053144181828
23558518 356 18191031299031714364
23559900 14 18200318698427298318
23598294 1 18409168792248564617
2748010 2 18122924039865740021
3071541 12 17258785819789081773
3091708 16 8983827490637064593
34934 24 18052534671186529263
43471831 8 18122910820167496777
633830 44 17842278060473875605
7364860 26 17331960521908845493
81228 2 18271242819887442627
> <PUBCHEM_SHAPE_MULTIPOLES>
301.26
5.3
4.05
1
2.82
3.39
-0.12
-1.92
-0.08
-5.36
0.02
0.94
0.32
-0.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
600.425
> <PUBCHEM_SHAPE_VOLUME>
174.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$