179685
-OEChem-12282200503D
69 73 0 1 0 0 0 0 0999 V2000
-1.2883 1.6096 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 0.3312 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 1.3096 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 4.6165 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 2.7262 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 -2.0632 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -0.7065 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9910 -0.4619 -2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 1.5790 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 1.7390 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 3.0000 -3.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -3.1836 0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -4.3476 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 0.7135 -1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -1.1398 -0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 1.7433 0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4891 2.2703 1.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2588 3.5913 1.4533 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4128 3.4993 0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0225 2.8198 -0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6181 0.4187 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -0.8168 0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8744 -0.8180 -0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6950 -0.8102 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3918 -0.6590 -0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0099 0.4041 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7447 0.5229 0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0875 -0.7843 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 3.7391 -1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 0.4126 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -2.0151 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -1.9961 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 -3.2494 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -1.8862 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -3.1121 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 -1.6876 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -0.5695 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -2.6168 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 -0.3819 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 -2.4291 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 -1.3117 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 2.4618 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.4063 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 3.8549 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 4.4994 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 2.4913 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 -1.6996 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.0255 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8262 -1.5764 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8265 0.5771 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 4.1241 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 4.5888 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 -0.4588 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 1.3086 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 1.1229 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 4.6711 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 2.7526 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -2.7757 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 -1.2108 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 1.4356 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 1.7713 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -4.0327 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 3.6051 -3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -3.9461 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 0.1548 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -3.4882 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5598 -3.1585 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 0.6829 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 -1.8804 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 55 1 0 0 0 0
4 18 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 57 1 0 0 0 0
6 23 1 0 0 0 0
6 58 1 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 59 1 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 29 1 0 0 0 0
11 63 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 29 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 28 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
179685
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
48
24
37
40
56
20
31
50
15
39
45
41
58
18
36
34
38
49
51
22
23
13
46
55
53
57
32
30
28
54
43
27
9
47
21
10
11
35
19
14
52
29
33
42
44
1
16
7
26
17
4
6
25
8
12
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.68
12 -0.53
13 -0.57
14 -0.53
15 -0.53
16 0.42
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 -0.14
22 0.42
23 0.28
24 -0.14
25 0.28
26 0.08
27 0.28
28 0.08
29 0.28
3 -0.68
30 0.28
31 0.08
32 0.09
33 0.47
34 0.05
35 -0.14
36 0.03
37 -0.15
38 -0.15
39 0.08
4 -0.68
40 -0.15
41 0.08
5 -0.68
55 0.4
56 0.4
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.45
61 0.4
62 0.15
63 0.4
64 0.45
65 0.15
66 0.15
67 0.15
68 0.45
69 0.45
7 -0.16
8 -0.68
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 donor
1 13 acceptor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 donor
6 1 16 17 18 19 20 rings
6 2 22 23 25 27 30 rings
6 21 24 26 28 31 32 rings
6 36 37 38 39 40 41 rings
6 7 28 32 33 34 35 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
41
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
162
> <PUBCHEM_CONFORMER_ID>
0002BDE500000002
> <PUBCHEM_MMFF94_ENERGY>
137.689
> <PUBCHEM_FEATURE_SELFOVERLAP>
137.147
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18195528091457622290
10190108 129 18337972120437388835
10190206 1 18339373989383786798
10290309 65 18189324694256950055
10670039 82 18409455752494766910
10930396 42 18194375992360349704
1100329 8 18195805399872717011
11049842 53 17324363399020060957
11513181 2 17844526609429659655
11646440 116 18341338889392574595
12058002 1 17387438794454566754
12156800 1 17912398401233647405
12788726 201 18409726240359793306
13140716 1 18121774204338811338
13402501 40 18411132571640139587
13617811 41 18333736844549363334
13947920 24 17968926505719995085
14028597 1 17459169859345188514
140371 6 18339375152871829786
14068700 675 18408324414600321052
14294032 229 18115874001231501532
14394314 77 18270405988966678865
14955137 171 18193846061789094803
15082195 135 18261123976292072894
15131766 46 14978242947045305754
15198563 99 18342463603741075109
15276724 80 18341900640733602359
15351339 4 18263631902001163691
15439362 3 17906728451845652649
16087824 20 18340207381192243153
16090146 7 17677072191015414330
17899979 19 18260834851213950245
18608769 82 18343580742230241920
18681886 176 18199741621921232907
19958102 18 18337671906507887502
21049683 271 18334859467786295535
21641784 216 18260277321303359900
22122407 14 15792028787347299158
22311459 1 18411135870771271450
23559900 14 18129093609777700434
23576562 1 18126835218128641663
24771293 8 17843104064494107272
24771750 20 17761501686850438092
24893992 56 18262517122255715099
283562 15 18410577249421977283
3178227 256 18264499541282667763
350125 39 18410570695523299568
437815 12 18342173414707347287
469060 322 18186807945909280949
46939830 39 18041563662802990397
50150288 127 17129297555494095201
57527358 35 15504312874872598647
59755656 215 18413105061309475318
6004065 56 18198896105984654159
> <PUBCHEM_SHAPE_MULTIPOLES>
755.72
15.42
5.16
1.52
6.77
2.85
-0.52
-6.24
-3.73
-3.92
0.35
0.52
1.45
0.82
> <PUBCHEM_SHAPE_SELFOVERLAP>
1667.977
> <PUBCHEM_SHAPE_VOLUME>
398.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$