129720486
-OEChem-12282203153D
37 37 0 1 0 0 0 0 0999 V2000
4.0085 -0.6151 0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 2.3655 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 -0.9329 -1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 3.4269 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -3.0324 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -2.4114 1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4222 1.6757 -0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 0.1901 0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6632 1.5113 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3431 -0.6086 -0.9036 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3275 2.2318 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 -1.9264 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -1.8588 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -1.1221 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -1.0187 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 -0.3143 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -0.0636 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 0.1035 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 0.6048 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 0.7720 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 1.0227 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 0.4154 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 1.3372 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -0.0172 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 1.6183 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 2.5168 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 -1.3686 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 3.1982 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -1.3849 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 3.8661 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 -0.6923 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -1.4576 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -0.3876 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -0.0819 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 0.7937 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 1.0929 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 1.8906 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 27 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
129720486
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
43
15
45
7
61
4
36
34
80
51
14
41
13
81
17
8
86
69
91
19
24
58
90
95
68
38
42
27
54
76
89
29
16
44
88
33
103
65
63
102
73
101
32
35
60
77
18
87
2
31
64
85
3
82
22
49
6
53
62
96
28
48
70
66
55
40
37
56
67
92
57
100
20
10
59
99
72
75
12
79
23
52
25
84
97
39
94
71
5
11
104
21
83
93
46
74
30
47
26
9
98
78
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.34
11 0.28
12 0.51
13 0.56
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.08
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.68
5 -0.57
6 -0.57
7 -0.53
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
6 16 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001
> <PUBCHEM_CONFORMER_ID>
07BB60A600000001
> <PUBCHEM_MMFF94_ENERGY>
46.563
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.927
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16877661249274384219
10981352 41 12461564159806694845
11089746 13 18335698287452069495
11595378 159 13912610424979807383
12403259 415 18335432304058340266
12633257 1 14562527405318393608
12769317 202 18272930557082626224
13103583 49 12685354228562359534
13134695 92 18195535783702007526
13955234 65 18116433627244284787
14123256 34 8141820408034348656
14251758 9 9007065665038767787
14251764 30 12036269621439236768
14251764 38 18119528979576314733
14848178 96 18342741844490802096
15061688 2 18338514252631487450
15342816 4 13182745801504990478
17870717 6 13470691447601046961
18186145 218 18409741663550305858
19752476 56 18272092681935246888
19784866 34 18410007758449291075
20645477 56 18114467782136878719
20715895 44 18410851057829407952
21033648 29 17967821564868310849
21033650 10 15051192115505412051
212916 134 16515406240456939835
21304303 282 17342631664867788982
21315763 76 18271800212000689681
21388113 180 18335134310727684237
21401589 2 18265617778175933592
21452121 103 18335415738501303010
21475661 188 18259986002235349252
22849339 104 15266767932252641541
22950370 63 9006790825084617234
23559900 14 17096658604052117299
270888 7 18340202024524006104
2838139 119 18201716310243967640
3004659 81 16199873838829907414
312425 83 16844189881995233549
34797466 226 18131072615561186127
43658 37 18341613745481478398
465052 167 7997969098095118785
474 4 18413671326718796722
5104073 3 17677056716616733193
543368 44 17846494868423969177
573450 72 14129348382019178907
574716 61 18059849563422516317
633830 44 18201167580647506611
7062679 13 9943264631137824188
7808743 9 17315099846014965358
960060 61 15913325771619362479
> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
12.88
2.97
1.37
10.22
0.6
0.05
10.86
0.49
-4.84
-0.2
0.26
-0.21
1.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
805.484
> <PUBCHEM_SHAPE_VOLUME>
223.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$