100927768
-OEChem-09042105093D
44 47 0 0 0 0 0 0 0999 V2000
-1.6926 -2.8006 1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 1.1056 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 2.1532 1.3292 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 0.9278 -1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 2.8365 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 -0.7856 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -0.7621 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 0.3978 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -1.4333 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 0.9970 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -1.7069 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -1.0728 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -1.3211 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -2.4281 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -1.2941 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 1.0255 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -2.7020 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 2.0095 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -3.0624 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 0.4934 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -0.6665 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.4203 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 3.1343 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 3.5407 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 1.4555 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 0.3791 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 1.5128 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 0.2255 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -0.2955 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -0.8389 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -2.2279 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7565 -2.1975 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 1.9311 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 -3.2045 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 -3.8391 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 -1.0857 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 1.6297 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 1.4427 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 3.4458 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -3.5009 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 4.3050 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9324 2.5118 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0712 0.3835 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 1.8920 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
3 37 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
4 38 1 0 0 0 0
5 18 2 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
15 21 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
100927768
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
41
32
20
64
76
36
17
54
67
59
53
57
70
62
40
51
28
42
66
52
69
14
55
45
9
44
56
27
15
38
19
61
74
73
2
25
58
5
33
48
22
75
18
34
50
24
72
65
71
7
68
77
60
29
37
10
8
43
39
30
63
31
47
26
3
46
12
11
21
4
13
49
6
23
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.53
10 0.32
11 -0.14
12 -0.15
13 0.32
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.01
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.01
23 -0.3
24 0.08
25 -0.3
26 0.08
29 0.15
3 0.03
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.27
38 0.27
39 0.15
4 0.03
40 0.45
41 0.15
42 0.15
43 0.15
44 0.45
5 -0.57
6 -0.57
8 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 donor
1 3 donor
1 4 donor
3 3 5 18 cation
3 4 6 22 cation
5 3 5 18 23 24 rings
5 4 6 22 25 26 rings
6 7 8 15 16 20 21 rings
6 9 11 12 14 17 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <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>
948
> <PUBCHEM_CONFORMER_ID>
0604091800000001
> <PUBCHEM_MMFF94_ENERGY>
53.7287
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412271627226670414
10871710 139 18195822777183802205
10906281 52 18269854123743248428
11112241 14 16843302748063278752
12035758 1 18336839696327212435
12156800 1 15581140060284223144
12166972 35 18113904883411712238
12553582 1 18268735916212711508
12788726 201 18411986823903850840
12838863 1 18340751707481536638
13140716 1 18196947766457280337
13402501 40 18271803558165230928
13544592 271 18341905124916628150
13583140 156 16588600806458166608
14787075 74 18411980260544553981
14790565 3 17407687207909278001
14931854 50 18413111636714326836
14955137 171 17628667201172338401
15420108 30 17483980180813966897
17093844 170 18341042021474737848
17492 54 18410864286755797948
19319366 153 18189046522030773835
20600515 1 18187655729782972252
20691752 17 18409161087172207185
20715895 44 18187080620276475924
20905425 154 18127408943484770148
2132832 1 17757251700857984602
23419403 2 18046369666851568787
23559900 14 17844799485259663136
34934 24 18343017749190134095
350125 39 18118977025224649659
3680242 22 18336828589504874328
4340502 62 17968385563406071979
474 4 18335141968727836150
6138700 20 18412822478320379392
70251023 43 17910685263017306455
7226269 152 18408036317221460740
9981440 41 18409165528300994306
> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
8.95
3.93
1.35
1.42
1.23
0.13
1.86
-3.12
0.95
1.19
-0.33
-0.44
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.074
> <PUBCHEM_SHAPE_VOLUME>
265.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$