53477692
-OEChem-03232313213D
66 69 0 1 0 0 0 0 0999 V2000
1.1928 3.1833 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 -0.1448 -1.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 0.6990 -2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5154 0.6948 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 -0.5960 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4317 0.6866 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0616 0.7516 0.4916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7768 -0.4982 -0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3268 -0.5027 0.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5672 -0.3204 0.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4492 -1.8020 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 -1.8245 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 1.7989 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8373 -0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7296 2.0582 0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7834 1.1755 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 2.0613 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 -1.6598 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 -0.7585 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 -1.2094 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6106 -0.6820 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 0.9297 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 -1.6267 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -0.2666 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -0.5844 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 -2.5772 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 -0.2483 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 0.4254 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4708 0.6828 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 0.7289 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -0.4061 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -0.4082 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 -1.7832 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 -2.7457 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 -2.0645 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -2.6531 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 2.1066 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 2.6858 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 0.8698 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 2.2023 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 1.6873 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 1.3371 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 2.9791 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 2.1269 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7113 -1.6150 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 -2.6336 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -1.7288 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 -0.7220 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 0.0168 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.3736 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -1.6704 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 -0.5999 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0965 0.0609 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 1.8328 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 0.9860 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 -1.8797 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 -2.3680 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 -1.2843 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 0.3080 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 3.9820 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 -3.2119 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5765 -3.1211 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 -2.4983 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 0.4183 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4950 -1.1691 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9924 1.1333 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 60 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477692
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
4
20
15
22
21
16
10
11
23
5
19
6
13
9
8
2
14
3
12
7
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.28
2 -0.57
22 0.06
23 0.06
24 0.45
27 0.06
28 0.66
3 -0.65
4 -0.57
60 0.4
66 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 5 6 10 13 16 rings
6 5 6 7 8 11 12 rings
6 7 8 9 14 15 17 rings
6 9 14 18 22 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0330013C00000001
> <PUBCHEM_MMFF94_ENERGY>
94.6007
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.968
> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18130219359461765606
10763959 59 18113620122442349565
10835480 77 18339076115573580584
10906281 52 18341342102528927283
11578080 2 17096637700356305503
11796584 16 18187081788518168835
12011746 2 18408326596601494796
12236239 1 17275110534855402816
12788726 201 18335984177212017033
12838862 33 18340476847118094824
13533116 47 17632579366391052328
13540713 4 18120659290335274147
13782708 43 15626230108330919668
14294032 229 17558565608150777169
14931854 50 18261967275677217102
15183329 4 18410851050040826141
15196674 1 18339928232873990218
17349148 13 17489318502591161490
18222031 100 18273493468581366474
18335252 114 18412535501754521485
18681886 176 18202278134499115851
19377110 9 11097849692737103879
200 152 17988929976440241331
20028762 73 17917990564148021646
21033648 29 17822569524755956976
21236236 1 18271531897109722497
21267235 1 18340782514817447994
21279426 13 18409729599255884935
21424621 283 16298382419110698821
21637258 2 15841548574542407519
21792934 111 18339912745997283752
221357 26 18411981343071822404
2215653 11 18413670214232479247
22393880 68 18335133254334170603
23559900 14 18340766052197311593
23576562 1 18263362667364372031
249057 3 18413388756915848247
29717793 49 18060422412737581828
3004659 81 18335700559025389552
3009799 131 18409166606036312103
335352 9 18412266147006545967
350125 39 18409453582919136297
3633792 109 18131071536823138696
4073 2 18041284386332810730
484989 97 18337679740517867635
5104073 3 18342463629858155666
57527295 17 17822004363221985371
59755656 215 18408039593875358303
59755656 520 16950279637498690635
633830 44 17604702408652043219
9709674 26 18264777747139977722
> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
16.69
2.33
1.32
12.04
0.53
-0.01
-0.21
9.23
-0.7
-0.26
0.57
-0.08
0.9
> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.029
> <PUBCHEM_SHAPE_VOLUME>
309.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$