5366074
-OEChem-03291604563D
32 32 0 0 0 0 0 0 0999 V2000
1.3277 0.0583 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1158 -1.1665 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -0.9833 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 0.1531 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 -1.6336 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 -2.2851 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 1.3606 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 0.3574 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3245 1.4297 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 0.0794 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 2.7144 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 0.0336 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -0.0343 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.0835 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 -1.1163 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 -1.7607 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 -1.8192 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -2.5678 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2862 -0.8889 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 -2.5575 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -1.9895 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -3.1956 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 0.4552 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 2.3903 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 2.6535 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 3.2873 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 3.2805 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 0.0635 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -0.0597 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -1.0025 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1018 0.7695 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 -0.0571 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5366074
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
6
3
5
8
9
4
1
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
8
> <PUBCHEM_CONFORMER_ID>
0051E13A00000002
> <PUBCHEM_MMFF94_ENERGY>
36.1672
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18201716262846073832
11578080 2 17387953499229964572
12119455 92 17346591933445391252
12251169 10 18201437008362206552
12382932 28 18335990808709853018
12423570 1 10414494909396663757
13024252 1 17894903027688113167
13296909 8 18337379492185916628
13538477 17 17969239973517559966
13581323 91 18409453578776824970
14817 1 13827329231911191133
15076042 46 18189616034150027776
15219456 202 17775292616816824630
15375462 478 18040720242362253720
15775835 57 18270964544255302859
16945 1 18263667120416245257
17846911 113 18340770338653891569
20511035 2 17614852816220404935
20645464 45 17918279735615792602
20645476 183 17533810283690600759
20871998 184 18342179959641472447
21501502 16 18128253595795169088
21650355 55 18336259132612832328
220403 375 17758107099455775437
232386 152 18262526991055839308
23402539 116 18130491016374650863
23419403 2 17054384782855746349
23559900 14 18269571446644901590
257057 1 17624681754341008951
27216 239 17273676832254894168
2748010 2 17977406940321112997
4072396 5 18262243222972982633
43471831 8 18188492358852291010
53812654 25 18338244846264913277
54338 74 18267290113913330383
5706482 22 18338227172421775315
69090 78 17918272034982284015
77492 1 17531544143060202820
90316 7 18335699421139131264
> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.15
2.19
1.24
6.1
0.49
-0.36
-0.04
2.23
-1.31
-0.09
0.11
-0.29
-0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
571.811
> <PUBCHEM_SHAPE_VOLUME>
164.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$