134819285
-OEChem-12262200113D
62 64 0 1 0 0 0 0 0999 V2000
-3.3275 0.9902 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 2.0010 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 -0.3201 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 2.2640 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -0.0438 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 -2.5113 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -3.7808 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -2.5125 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -3.8881 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2365 -3.1372 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 0.9534 -0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9897 2.0574 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 1.9541 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 1.7344 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 -0.4531 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 1.2652 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 1.0881 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0993 -0.1146 -0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7977 0.9085 -0.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6479 1.2021 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 1.9701 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -1.4310 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6904 1.7643 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 1.0693 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -1.4513 -0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2582 1.3174 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5246 -1.5367 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 2.4533 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 0.5985 2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 1.1088 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -2.6057 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -2.9139 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 3.0383 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 2.0276 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 2.8835 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 1.1277 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 -0.5134 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -0.6628 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 1.2531 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 -0.0960 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 0.9288 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 0.5954 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4604 1.0268 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 2.2402 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 -1.5840 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -1.5081 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -1.5266 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5103 -1.4142 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 3.3925 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 2.6692 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 1.7027 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 -0.1897 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 1.4351 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 0.1588 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 0.0440 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 1.6438 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 1.4943 3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 2.1400 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1236 -0.0371 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 -2.3929 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -4.5520 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 -4.7783 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 31 1 0 0 0 0
7 61 1 0 0 0 0
8 31 2 0 0 0 0
9 32 1 0 0 0 0
9 62 1 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 27 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 31 1 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
134819285
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
58
24
13
35
31
36
45
63
12
53
72
52
29
60
57
68
66
3
30
44
56
43
22
26
41
25
23
49
4
27
6
55
5
61
11
69
21
67
46
48
62
7
70
9
40
54
8
17
19
65
14
34
51
37
47
39
28
71
50
59
15
42
2
16
10
33
38
64
32
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 -0.57
11 0.28
13 0.14
14 -0.14
16 0.08
17 0.28
18 0.28
19 0.56
2 -0.36
21 -0.14
22 0.28
23 0.08
24 -0.14
25 0.34
26 -0.14
27 0.06
28 0.14
29 0.14
3 -0.56
30 0.14
31 0.66
32 0.66
4 -0.68
5 -0.68
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.5
62 0.5
7 -0.65
8 -0.57
9 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
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 9 acceptor
3 7 8 31 anion
3 9 10 32 anion
6 1 11 12 13 14 16 rings
6 14 16 21 23 24 26 rings
6 3 17 18 19 22 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
08092DD500000001
> <PUBCHEM_MMFF94_ENERGY>
104.0264
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.576
> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 18115599282844430667
11578080 2 17270005357046568720
117089 54 17829620801002024843
11796584 16 18131358500936864981
11828532 37 16085612866151634843
12236239 1 17560802070535689104
12596602 18 17489864925869331768
12633257 1 16199035105501140511
13103583 49 17058949916785573955
13383661 66 17770813347926894894
13583140 156 17703780479547325585
1361 2 18044379554979273508
13631057 29 18272086153732611095
13911987 19 18264511597287665372
14251751 18 18341614853867740967
14950920 106 16628844100677758227
15163728 17 12108327237014875113
15238133 3 10231486249956084784
15361156 5 17822871813107715932
15484559 13 14286070264981065405
16114785 44 14392492665300859033
19141452 34 18408889503990826373
19315092 285 16985182676793417279
20028762 73 18200875055390532374
20764821 26 17615131413781037159
20775530 9 18340476872624667699
22393880 68 18261105240674094618
23559900 14 18341039779290851713
2838139 119 7925912564850562146
437795 51 17345188016533303552
439807 62 18338237180334287499
46194498 28 17894919524610486141
463206 1 18335426763798292267
469060 322 18259988184305725582
484989 97 18341618144482972994
6431902 208 18338232790555918903
66674814 147 18115301323002970619
7970288 3 17762056945388415671
> <PUBCHEM_SHAPE_MULTIPOLES>
599.85
12.36
4.03
1.83
3.02
4.53
-1.02
5.94
2.15
-1.8
1.25
-0.96
-0.99
0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.701
> <PUBCHEM_SHAPE_VOLUME>
331.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$