3082169
-OEChem-09032121213D
85 87 0 1 0 0 0 0 0999 V2000
-3.0282 -0.4660 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -2.3041 -0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.0133 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -1.1086 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 1.0168 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -2.4341 2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 0.0383 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -4.2791 0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 0.4329 2.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2294 2.3258 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2519 0.7283 -1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -0.8102 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8736 -0.3296 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1960 -0.6483 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 3.2035 0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -4.1049 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.3377 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 1.5031 -2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 2.6016 2.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.5806 0.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7255 -1.9780 1.4813 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9172 -1.2227 -0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6646 -3.0811 1.4299 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4977 -2.6588 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3886 -0.8838 0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1972 0.1501 1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3485 1.4441 0.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8896 1.1536 -1.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7741 1.1244 -0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0460 0.0707 -1.8894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7948 0.3647 -1.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7441 -0.1703 -0.2513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7198 -0.6889 -1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9142 0.2540 -1.4559 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5514 0.5332 -0.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4866 0.9954 0.9137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4944 2.6198 0.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5260 -3.7701 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 -0.3447 -3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 2.9419 0.7709 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2818 1.1800 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0491 1.1640 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 2.6932 2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -2.4288 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -1.1003 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -1.0646 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -3.3130 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -1.7935 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -1.8326 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -0.2465 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 1.9505 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 2.0741 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 0.6596 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 0.4434 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -0.5043 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -0.9607 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -1.6876 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5873 1.1928 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3369 1.2895 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 1.9594 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 3.1409 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0897 -4.6616 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 -3.4317 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -2.6893 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5970 -0.8275 -3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 0.5145 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -1.0812 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 -4.1654 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 2.4128 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 -0.4102 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 1.5415 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8879 1.8664 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3806 0.2076 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 1.4782 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 3.1314 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2665 -0.1649 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -1.4293 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6256 0.2840 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 1.7458 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 3.5080 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5081 -1.2865 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 4.1566 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -4.8043 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9377 4.5297 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 2.4385 3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 64 1 0 0 0 0
7 32 1 0 0 0 0
7 36 1 0 0 0 0
8 23 1 0 0 0 0
8 68 1 0 0 0 0
9 26 1 0 0 0 0
9 70 1 0 0 0 0
10 27 1 0 0 0 0
10 75 1 0 0 0 0
11 28 1 0 0 0 0
11 76 1 0 0 0 0
12 33 1 0 0 0 0
12 77 1 0 0 0 0
13 34 1 0 0 0 0
13 78 1 0 0 0 0
14 35 1 0 0 0 0
14 81 1 0 0 0 0
15 37 1 0 0 0 0
15 82 1 0 0 0 0
16 38 1 0 0 0 0
16 83 1 0 0 0 0
17 40 1 0 0 0 0
17 84 1 0 0 0 0
18 41 2 0 0 0 0
19 43 1 0 0 0 0
19 85 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 38 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 37 1 0 0 0 0
29 53 1 0 0 0 0
30 39 1 0 0 0 0
30 54 1 0 0 0 0
31 41 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
36 42 1 0 0 0 0
36 60 1 0 0 0 0
37 40 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 43 1 0 0 0 0
40 69 1 0 0 0 0
41 74 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3082169
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
17
28
30
6
5
10
11
26
15
21
18
8
32
22
31
24
13
16
4
7
20
33
27
3
23
9
14
12
29
19
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.57
19 -0.68
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.34
32 0.56
33 0.28
34 0.28
35 0.28
36 0.28
37 0.28
38 0.28
4 -0.56
40 0.28
41 0.45
43 0.28
5 -0.56
6 -0.68
64 0.4
68 0.4
7 -0.56
70 0.4
74 0.06
75 0.4
76 0.4
77 0.4
78 0.4
8 -0.68
81 0.4
82 0.4
83 0.4
84 0.4
85 0.4
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
34
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 19 acceptor
1 19 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 20 21 22 23 24 rings
6 4 25 26 27 28 30 rings
6 7 32 33 34 35 36 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
43
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19
> <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>
002F07B900000001
> <PUBCHEM_MMFF94_ENERGY>
128.0795
> <PUBCHEM_FEATURE_SELFOVERLAP>
172.821
> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18197212547059485322
12156800 1 16232771089911034369
12422481 6 16805317782203483782
12788726 201 18340491071685795688
13726171 33 17534092880175944276
13811026 1 17632855343414283709
14295345 954 17416954213665645988
14466204 15 18410854390844907257
14856354 85 14562537297213541123
15183329 4 18259702298286715197
15351339 4 18265892463020547057
15361156 5 18269560593162486748
17980427 23 15984559900056774057
21033648 29 18189045555604791677
21987440 362 14275119335711831407
22440779 20 16303769149687068954
24893992 56 18410858790009750281
3383291 50 18339643450904993363
469060 322 18115601348244243164
46939830 39 18041288745841323708
5265222 85 17896049895920584246
6004065 56 17773586303434834478
6009941 240 18186801426370244616
6086070 43 18337944696944648363
6328613 192 18187935035606668972
6371380 46 18408884074940816768
7226269 152 18411143536517397509
77296 10 16916779759777138677
> <PUBCHEM_SHAPE_MULTIPOLES>
773.4
16.25
4.27
2.6
3.02
1.68
0.58
-4.11
4.87
-0.15
-2.97
-0.67
-0.41
0.82
> <PUBCHEM_SHAPE_SELFOVERLAP>
1588.311
> <PUBCHEM_SHAPE_VOLUME>
435.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$