12315523
-OEChem-09232116293D
45 45 0 1 0 0 0 0 0999 V2000
-1.2545 0.2796 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -3.7416 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 0.9325 1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -0.5790 -1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6459 2.7162 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -0.8468 0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 3.8829 -2.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 0.9434 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -2.1119 0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 2.5982 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 -1.8858 -0.9969 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -0.0849 -0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4114 -1.4796 -0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7140 -2.5162 -0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9732 -2.0261 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 0.9990 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3467 -0.6146 -0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4547 2.4043 -0.6983 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4318 -0.0664 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 2.5486 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 -2.1672 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 1.7930 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -2.5902 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 1.6125 2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -0.1008 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -1.4601 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -2.7324 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 -2.0423 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -2.7389 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 0.7827 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 3.1913 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 -1.9711 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -3.5602 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 2.3426 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 1.8979 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -1.4406 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 3.6047 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -2.6262 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 -3.5824 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -1.8754 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 -0.5049 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 3.9488 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 0.5891 3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 1.8384 3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 2.3000 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 19 2 0 0 0 0
9 21 2 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12315523
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
10
3
11
19
12
4
5
18
13
6
15
17
2
16
7
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.57
11 -0.73
12 0.28
13 0.3
14 0.28
16 0.28
17 0.62
18 0.28
19 0.66
2 -0.68
20 0.28
21 0.57
22 0.66
23 0.06
24 0.06
3 -0.43
32 0.37
33 0.4
36 0.4
37 0.4
4 -0.68
41 0.5
42 0.4
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 6 8 19 anion
6 1 12 13 14 15 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00BBEB8300000001
> <PUBCHEM_MMFF94_ENERGY>
52.2462
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.348
> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335977675164085752
104564 63 17976551511162750279
11680986 33 18339651164666133155
12633257 1 18269535235480561378
12714826 92 18048885095778354470
12716301 132 17755559578284940344
13132413 78 17912941490746373995
13140716 1 18411705387302375051
13149001 5 17764564548710481364
13965767 371 18264754640142572545
14178342 30 18124030401607851954
14955137 171 17899147284295284560
15490181 8 17903925804726277615
16945 1 18194676201430665869
17357779 13 18266730282322411901
17980427 26 17130691954965124216
20510252 161 17979930310833028614
20511035 2 18127708207994838703
20600515 1 18054257386859070118
20691752 17 18334850623720996458
20739085 24 18191896490233639625
22182313 1 18262222353436728037
2334 1 18338518646203949527
23419403 2 18057307410634389556
2748010 2 18335125467463108341
469060 322 17612068929988164602
5845 1 17481744903343102014
6992083 37 17902490916087053841
7364860 26 18131077064419713466
81228 2 17549861822116975958
90525 40 17615962648596603366
> <PUBCHEM_SHAPE_MULTIPOLES>
430.23
5.5
4.51
1.96
2.24
0.43
-0.2
-2.28
-1.89
-2.56
1.61
-1.01
1.93
1.82
> <PUBCHEM_SHAPE_SELFOVERLAP>
876.939
> <PUBCHEM_SHAPE_VOLUME>
244.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$