451674
-OEChem-02282314113D
86 90 0 1 0 0 0 0 0999 V2000
-5.4977 2.9196 -0.2798 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2457 -1.4136 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 1.4385 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0046 -0.7368 -2.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -2.1344 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 3.8981 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 3.3015 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 2.9094 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -0.5621 -0.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5244 -1.0537 0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9936 -1.6715 0.5252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4306 0.3405 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8937 -0.6440 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9338 0.2537 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 -0.3817 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 -0.9002 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3798 -0.4612 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -0.1593 0.5244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4874 -1.8890 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 -1.7864 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 0.8129 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 0.2093 -0.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5262 -1.7768 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 1.2813 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -1.0507 1.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0200 -3.0923 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 -1.4398 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -2.0684 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 1.6320 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 0.8825 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 0.6635 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 1.2582 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 0.3362 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -2.1025 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.6996 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -1.0261 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 2.4346 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5483 0.0792 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -0.1396 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 0.3051 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 0.4350 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 1.2421 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 0.3220 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -1.2897 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -1.0849 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -2.9409 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -1.8588 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 -0.8515 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 -2.5756 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 1.6302 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 0.0240 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -2.3682 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -2.4609 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 -1.4671 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 1.5415 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 2.2130 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -0.0986 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 -3.6563 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 -3.7157 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -3.0868 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -1.9829 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -3.0847 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -2.0486 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 1.4202 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 2.3091 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 2.2304 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 1.8010 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 0.5072 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 1.0875 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5783 -0.2045 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 0.1885 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 0.5380 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -3.0617 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0055 -2.1297 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -2.0499 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2775 1.9101 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 2.6434 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7771 -0.6281 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9301 2.7358 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 3.3107 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 2.1652 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 -0.2200 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 -0.8047 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6064 0.3543 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 -1.5246 -3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 3.5702 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
2 25 1 0 0 0 0
2 78 1 0 0 0 0
3 33 1 0 0 0 0
4 36 1 0 0 0 0
4 85 1 0 0 0 0
5 36 2 0 0 0 0
6 86 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 25 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 27 2 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 36 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
451674
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.67
12 0.14
17 -0.28
18 0.14
19 0.14
2 -0.68
22 0.06
25 0.28
27 -0.29
3 -0.46
33 0.28
36 0.66
4 -0.65
5 -0.57
6 -0.68
61 0.15
7 -0.65
78 0.4
8 -0.65
85 0.5
86 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 32 37 38 hydrophobe
3 4 5 36 anion
4 1 6 7 8 anion
6 11 13 16 20 25 28 rings
6 12 17 18 21 22 24 rings
6 18 22 30 31 32 35 rings
6 9 10 11 13 14 15 rings
6 9 10 12 17 19 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
38
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006E45A00000001
> <PUBCHEM_MMFF94_ENERGY>
150.6823
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.318
> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 15984829198822702292
10674148 151 17895208671369166590
11007060 377 17917141805891202439
12236239 1 15068895404064384486
12422481 6 16877930616949640626
12616971 3 15647049369919924358
12633257 1 17168137953314379798
12788726 201 17822015319883705340
13583140 156 17560242573329791822
13726171 33 17170144605696933812
13782708 43 18043256940311040283
13811026 1 18273210876575704393
14068700 675 17533786159561451755
14294032 229 17604145913866105236
14790565 3 17749683968381666742
14856354 85 16950573228435809019
14950920 106 15430330117911772681
15021287 119 15068611695820503638
15183329 4 17240203261277205758
15238133 3 18187363220782400988
15274700 147 16182954962314759448
15484559 13 14465491952630037737
15799311 1 14996291344078214434
16112460 7 17604426285025079907
19377110 9 16587743140112368444
21033648 144 17775006838061499711
21033648 29 18412547608945419167
21814621 53 18343027653105455434
21859007 373 18341046341873947848
22149856 69 17749116569390876587
23522609 53 16661231181471603108
23559900 14 18041284270954742846
23569914 152 17051903931977100621
23569914 2 17626338490568057088
3004659 81 16226040120523532706
32027 91 17774450360988369150
350125 39 16226035739525002470
3680242 22 16877938330889908114
392239 28 16008744714887486235
44249763 50 18130209541229206281
504579 68 13973965402381023049
5104073 3 17968085396119461283
6086070 43 17703780401630745907
6697151 62 17415567506618824614
> <PUBCHEM_SHAPE_MULTIPOLES>
744.79
17.36
3.25
2.38
0.49
2.44
0.08
9.77
4.18
-5.94
0.45
2.83
-0.28
2.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
1568.199
> <PUBCHEM_SHAPE_VOLUME>
423.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$