5459806
-OEChem-03252318143D
81 84 0 1 0 0 0 0 0999 V2000
6.8410 -1.8428 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 0.4921 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 0.7428 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8287 -0.3523 0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2660 -0.4393 0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7544 0.7481 -0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5324 -0.0032 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9530 0.7772 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7464 0.7080 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -0.5539 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -0.6467 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -0.2429 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4674 1.8591 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 1.7776 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -1.7303 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 1.3872 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -1.6396 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5723 1.5359 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 1.1145 1.2486 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8382 -1.8597 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 1.9747 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 0.7089 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 0.8566 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 -0.2570 -2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 1.0980 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 0.1289 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8907 -0.2168 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 -0.1465 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7719 -1.4872 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7689 -2.6172 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 -1.8742 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -1.3424 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 -0.1866 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -0.7266 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 -0.2146 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 -0.6430 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 -1.4289 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.6302 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 0.0873 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 2.8491 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 1.7155 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5807 1.4317 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 2.7748 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -1.9305 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -2.5249 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 1.5374 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 2.1939 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 -2.4183 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 2.3324 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 2.1244 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -1.1710 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -2.8624 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.1182 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 2.9053 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 1.8797 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 0.3862 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.6747 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 0.8827 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 1.8266 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 0.9874 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 -0.5823 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8645 -0.9498 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 0.7327 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5355 1.9024 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1471 1.3543 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -0.9073 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 0.1630 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 0.4008 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 -2.7524 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -0.4881 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 -1.0041 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 -0.1225 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0037 0.1691 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3154 0.6273 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7984 -1.3466 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 -2.9187 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2644 -3.5036 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3133 -2.3224 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3156 -2.7394 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 -2.1495 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 -1.0557 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 69 1 0 0 0 0
2 23 1 0 0 0 0
2 72 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5459806
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
16 0.14
17 0.28
18 -0.29
2 -0.68
23 0.28
49 0.15
5 0.14
6 0.14
69 0.4
72 0.4
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
3 29 30 31 hydrophobe
5 19 25 27 28 29 hydrophobe
5 3 6 8 13 14 rings
6 3 5 6 9 10 11 rings
6 4 5 7 9 16 18 rings
6 4 7 12 15 17 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <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>
00534F5E00000001
> <PUBCHEM_MMFF94_ENERGY>
114.3669
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.98
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15123499311562186067
10554248 39 16515402945642536646
10693767 8 18040989614253727483
11135609 12 15769772480897663718
11135926 11 17240768355036415419
11456790 92 10735878352918336254
11475781 23 13623524628533882579
11497681 19 18410855438722365111
11578080 2 18199470047038630144
11646440 116 13326854430859765611
11963148 33 17917988339518798199
12011746 2 16805330976294998256
12166972 35 18412826889009862129
12236239 1 18340492174859602184
12838862 33 17458343079116478244
13165053 68 17628909329347203188
13782708 43 17703791401390267567
13811026 1 17458630029153163714
13914758 101 12612749107819863613
14068700 675 18411418393213638953
14955137 171 15913322516361317441
15183329 4 17603861218238421383
15196674 1 17386575648325811648
16728433 281 14057270931836591111
16994733 274 11386369261800444815
18335252 98 17275108344717448646
18608769 82 16415477177099548863
20028762 73 18409726240571179019
21150785 3 18410574002352419357
21424621 283 11458421332795435101
21521239 73 18113052749083796731
21781051 124 15698005183899940708
21859007 373 14345786171582939327
22122407 14 8934706847469188191
221357 26 17748830679029633548
2215653 11 17385446514023622169
23522609 53 18119278114784946500
23559900 14 17240776115478459317
23569914 152 16086674637738093267
23569943 247 17697336018611807454
23576562 1 16226620718450432079
24771293 8 18114185254677416332
2747138 104 15626224623942746643
2838139 119 12396298180141660463
3009799 131 16225765216508973205
3178227 256 14620798210408080551
34797466 226 17917999369579732748
3633792 109 17967813830054554721
392239 28 13326852236869675997
397830 11 16988266669031779043
4015057 19 17822018653137360385
4073 2 15051434017417906534
4340502 62 13110963128138985293
474113 269 15503199117539844840
5104073 3 14404639657890453675
59755656 215 16877944918826512192
999808 66 16343988009726059255
> <PUBCHEM_SHAPE_MULTIPOLES>
626.23
20.75
2.13
2.01
16.79
0.59
0
12.84
-7.72
1.42
-0.26
0.85
0.05
-2.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
1297.924
> <PUBCHEM_SHAPE_VOLUME>
356.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$