11271640
-OEChem-10101915213D
42 44 0 0 0 0 0 0 0999 V2000
-3.6303 -4.1170 -1.6149 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.6659 0.5021 0.9971 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 -0.2817 0.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 0.2091 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 0.7453 -2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -1.0860 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -0.6582 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.4583 -0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 2.2172 -1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 1.5525 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -0.7082 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.4027 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.3609 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -1.2596 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.6279 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -1.0282 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.7351 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -2.5523 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 0.0405 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -2.5110 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 1.1088 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 0.6383 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 -2.5886 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 0.9104 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 2.2156 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 2.8103 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 3.1897 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 3.0438 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -1.7426 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -1.5673 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 1.5688 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -3.0420 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -2.2091 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 -3.3125 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -3.2746 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 2.4421 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 2.4898 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 3.5319 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 4.2134 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 2.5083 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 3.2451 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 3.9793 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 23 2 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 36 1 0 0 0 0
10 22 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11271640
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
50
26
45
31
9
48
15
6
35
41
29
47
17
30
44
2
28
46
5
24
20
14
51
32
4
16
38
43
25
39
18
11
10
34
40
36
42
7
23
13
19
27
37
22
49
3
8
12
33
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.06
10 -0.62
11 0.12
12 -0.14
13 0.09
14 -0.24
15 0.71
16 -0.15
17 -0.15
18 0.14
19 0.18
2 -0.18
20 -0.15
21 0.54
22 0.29
23 0.35
24 0.18
25 -0.15
26 0.16
27 -0.15
28 0.3
29 0.37
3 -0.18
30 0.15
31 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.55
7 0.59
8 -0.71
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 10 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 acceptor
1 9 donor
5 7 8 14 20 23 rings
6 10 22 24 25 26 27 rings
6 11 12 13 16 17 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <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>
00ABFDD800000001
> <PUBCHEM_MMFF94_ENERGY>
106.9714
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769
> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17980190890857258762
12166972 35 17897430920700092366
12236239 1 18334574620727657154
12422481 6 17682406840506745409
12788726 201 18196384825552813759
13009979 54 18337389473378968695
13583140 156 17603871083488176131
13965767 371 18120096074352615592
14068700 675 18194667392658658718
14294032 229 18059296470888712817
14395042 24 18337957887654248075
15131766 46 16301229226186812261
15403338 16 17241611607345633921
16992727 255 18267844152964784373
17818456 19 18268991981882843714
17980427 23 18341890839976675988
1813 80 17023472928553578190
1979834 28 17762080756402307217
20511986 3 18261660498510303408
20715895 44 17759239588286126905
20739085 24 17750521672284351938
21033648 29 17986380110038480105
21033650 10 18198647530272385686
21133410 90 18268971207823262381
2132832 1 18193545886117984893
23557571 272 17703798032476686157
23559900 14 17702953530896792350
23598288 3 18338810008606728223
24771293 8 18262795311555940524
25147074 1 18261398913632349884
3380486 145 17750219345025005572
38570 142 17607001436073802628
392239 28 18261377963457710560
474 4 17822301201179979848
5895379 119 18270697414823191540
6523845 18 17483154503394443193
6700243 42 17413900908287535934
7064713 232 18196939872539790937
7471813 234 18123740122132788094
7495541 125 14346086325852311486
7808743 9 18272365356576553594
9849439 229 17769947775068187025
> <PUBCHEM_SHAPE_MULTIPOLES>
549.27
11.57
4.03
1.79
8.13
0.96
0.85
-0.19
-4.05
-5.86
1.11
0.97
-0.28
-3.74
> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.93
> <PUBCHEM_SHAPE_VOLUME>
315
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$