3080612
-OEChem-10221911353D
66 69 0 1 0 0 0 0 0999 V2000
0.8706 2.2778 -0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 0.9159 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7934 -1.1969 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8552 0.8982 1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 -1.1106 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0879 -1.0782 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9646 0.2558 0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0547 0.0074 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3890 0.3266 0.8621 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2462 -0.9415 0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2653 -0.2771 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1371 -2.2566 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -2.3344 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 1.4535 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 -2.2618 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -1.8215 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 1.3322 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 1.6208 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 -0.7873 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 0.3488 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4220 -0.0950 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 0.4069 2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 1.4475 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 0.3525 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7023 -0.0713 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 1.8710 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 0.5699 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 0.1473 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -1.2694 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 -0.8526 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 0.3308 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0696 -1.0204 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 0.0764 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 -3.2189 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 -2.1786 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -3.0794 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -2.8073 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 1.5559 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 2.3879 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 -3.0909 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -2.4763 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 -2.2300 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -2.1607 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 1.9239 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 2.4612 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -0.6158 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -1.7129 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 -0.0176 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 -1.0118 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 0.7495 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -0.0885 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 -0.4395 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 1.3237 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 0.4102 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0595 1.1890 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0584 2.4006 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 -0.0486 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 -1.1606 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 0.2102 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 2.1907 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 2.3349 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 2.3094 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2526 0.1971 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7876 0.2535 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 1.6613 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1473 -1.4781 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 1 0 0 0 0
2 63 1 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 7 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 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 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 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>
3080612
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
10
15
6
2
4
11
13
16
3
9
8
1
7
17
12
14
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
14 0.06
17 0.45
2 -0.68
24 0.28
27 0.06
28 0.66
3 -0.65
4 -0.57
63 0.4
66 0.5
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 6 8 11 13 16 rings
6 5 6 7 8 14 17 rings
6 5 7 9 10 12 15 rings
6 9 10 18 19 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <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>
2
> <PUBCHEM_CONFORMER_ID>
002F01A400000005
> <PUBCHEM_MMFF94_ENERGY>
98.6601
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17847061069245413211
10554248 39 18260266348321646118
10906281 52 18336283265986575994
11089746 13 18409164424245790236
11315181 36 17703794734110809521
11578080 2 16806714080265673438
11719270 70 18412543193935836590
11796584 16 16515408473813540832
12011746 2 18343584040448601087
12236239 1 17749111119056141846
12422481 6 18260552225544694212
12516196 113 16487257668722368080
12788726 201 18270961224905369105
12838862 33 18338787945507545105
13533116 47 17530963571752635162
13782708 43 16987735519285204198
13914758 101 17458338607395958148
14251752 14 17530961376064530268
14856354 85 14779555594884134411
15131766 46 16663199453957730356
15183329 4 18408328782935111980
15196674 1 18339088206217261532
15238133 3 15140685739614947743
15461852 350 17418092157040620948
15685185 35 12389786911269500098
15788980 27 17022625307487152678
1601671 61 18335704948561009564
17093844 174 18040996279947381984
17349148 13 18273213089111356083
17980427 23 17417828239616318937
18608769 82 18338804515797386955
18681886 176 18271239525188779289
18769570 83 17022619758663960477
200 152 17632578245631337007
20511986 3 18410001135652353626
21150785 3 15769771368828097102
21267235 1 18268164195598266739
21298829 104 18341334375714391809
21709351 56 18335985367228940741
21859007 373 18187909682573196996
22393880 68 18336823195332002695
23402539 116 18407762551494762078
23522609 53 8718261437716365742
23559900 14 18271802475348240953
23569917 315 18341901792102109134
24771293 8 18131353025297168016
2838139 119 18259702294266288549
3004659 81 18261403269430918500
3009799 131 18407755932633862276
335352 9 18409451396764757388
34797466 226 15841559591429057212
34934 24 18408608032781438803
3633792 109 18201154356907516781
484989 97 18196929093100435847
5104073 3 18341346491152424874
559249 180 18334013912546762507
59755656 215 18340211800175143926
59755656 520 16515685571870735507
6328613 192 18260834842877418308
7226269 152 18113903762098219344
> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
15.72
2.16
1.4
13.18
0.55
-0.22
-3.13
2.04
-0.8
0.1
-0.86
-0.23
0.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.715
> <PUBCHEM_SHAPE_VOLUME>
308.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$