290988
-OEChem-09042105443D
26 26 0 0 0 0 0 0 0999 V2000
2.7412 1.4232 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.3124 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 1.4542 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 -2.7355 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 1.9507 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -1.0038 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 0.6900 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 -0.6828 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 0.7248 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -0.6479 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 1.3938 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -1.3517 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 1.4170 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 -1.4459 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 1.9726 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 -1.8462 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 2.4642 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -2.4187 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 1.1819 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 2.6932 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 2.4943 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 -2.3409 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -1.0493 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -2.5866 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 1.9454 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 -3.2421 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
290988
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.63
14 0.63
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.36
25 0.5
26 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 13 anion
3 4 6 14 anion
6 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
000470AC00000001
> <PUBCHEM_MMFF94_ENERGY>
72.792
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853265663949000
10967382 1 18265899248878820675
11132069 177 18123469637771522848
11680986 33 18412258411712410416
12932764 1 17749391403878544696
13140716 1 18336825299486111512
13380535 21 18410302410391174228
14614273 12 18188197814537582973
14648413 74 18341332206480905706
14790565 3 17834978373086800236
14911166 2 18120935010256248470
15219456 202 18412824694476057352
15279308 100 18116427038289152924
15490181 7 18042392539587487217
16945 1 18193563499757766356
17804303 29 18266751194428641190
18186145 218 18266732476892885949
193761 8 18410293627050938234
20510252 161 18053663856786136336
20525323 117 18266450082597533721
21501502 16 18409732871915398018
22182313 1 18335416876435320012
22344851 341 18334287661109143794
22802520 49 18341336608627211836
2334 1 18335983150883332232
23388829 49 18047750695804061965
23559900 14 18268153046886877870
25 1 17613147478144702901
2748010 2 18408322185464386084
7364860 26 18272375295573929154
74978 22 18339643334945358106
81228 2 18188215424014058483
> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
5.29
2.68
0.9
1.49
0.43
0.14
-0.27
-0.11
-0.02
-0.02
-0.06
-0.19
1
> <PUBCHEM_SHAPE_SELFOVERLAP>
621.219
> <PUBCHEM_SHAPE_VOLUME>
165.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$