11578610
-OEChem-10091910423D
43 45 0 0 0 0 0 0 0999 V2000
3.9986 4.0820 -1.5053 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 0.1869 1.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -0.2075 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.6505 -2.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 1.1275 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 0.6292 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7693 1.4159 -0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -2.1544 -1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -1.5714 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2736 -0.5896 0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 0.7721 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 1.4697 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -0.2778 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 1.2530 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.1174 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.6399 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -0.6300 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 0.0675 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 2.5982 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -1.0278 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 2.5069 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -0.6777 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 2.5617 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3154 -0.9795 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 -2.2942 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1685 -0.2949 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -2.8391 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5540 -3.2478 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.9858 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 1.7899 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 1.6591 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -1.4498 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 2.2306 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 3.3579 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 3.0967 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 3.2862 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 -2.3906 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 -2.5914 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 -3.5438 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -4.2782 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -3.1658 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -3.9315 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 -2.4652 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 23 2 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
8 37 1 0 0 0 0
9 22 1 0 0 0 0
9 27 2 0 0 0 0
10 26 3 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 38 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11578610
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
34
10
24
23
31
41
45
15
21
36
46
28
19
47
40
22
32
25
16
13
29
4
14
30
6
9
39
42
17
5
44
38
33
18
8
3
27
11
37
26
2
7
43
12
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.06
10 -0.56
11 0.12
12 -0.14
13 0.09
14 -0.24
15 -0.15
16 0.71
17 -0.15
18 0.07
19 0.14
2 -0.18
20 0.54
21 -0.15
22 0.29
23 0.35
24 0.18
25 -0.15
26 0.48
27 0.16
28 -0.15
29 0.3
3 -0.57
30 0.37
31 0.15
32 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.55
6 0.59
7 -0.71
8 -0.73
9 -0.62
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
1 8 donor
1 9 acceptor
5 6 7 14 21 23 rings
6 11 12 13 15 17 18 rings
6 9 22 24 25 27 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <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>
00B0ACF200000001
> <PUBCHEM_MMFF94_ENERGY>
107.4902
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845
> <PUBCHEM_SHAPE_FINGERPRINT>
11049842 53 17200542635670940380
12107183 9 17977110059228725113
12236239 1 18410862096591690697
12422481 6 17626656103552225530
12553582 1 18263635178987304910
12788726 201 17846233167102370593
13009979 54 18128540362377284760
13533116 47 18408045126088777817
13726171 33 17271461397481365641
13782708 43 16877942698655715331
14725015 67 16031541619479029597
15250474 111 18341043138076524951
17818456 19 17914901928769665352
1813 80 18190749630965344918
19319366 153 18266466592568448700
20511986 3 18200014197350536216
20645477 70 17967249802016739696
20739085 24 18267304227682579038
23557571 272 14634858739244559989
25147074 1 18200586020764283591
38570 142 18191606326875920700
392239 28 17772156870195277202
46194498 28 17167861967759580798
5912855 24 18124034795607737639
7064713 232 17773300254413262938
7970288 3 17971468494709722370
9849439 229 16338944352089698921
> <PUBCHEM_SHAPE_MULTIPOLES>
562.99
12.55
3.95
1.78
11.25
0.86
0.95
-0.45
-4.63
-6.34
0.95
0.76
-0.37
-3.58
> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.671
> <PUBCHEM_SHAPE_VOLUME>
317.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$