12267346
-OEChem-09042102063D
26 27 0 0 0 0 0 0 0999 V2000
-0.5311 -1.6166 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -2.1025 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 0.6978 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 1.1355 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -0.6650 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 0.2094 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 1.5771 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -1.1634 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -0.2744 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 2.6219 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 1.0956 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -1.2495 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 0.5184 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 -0.7841 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 2.6550 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 -2.2365 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 3.0789 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 2.8838 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 3.0985 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 1.8058 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 0.4275 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 -0.1744 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 1.5154 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -1.7435 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -0.9189 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 -0.0887 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12267346
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 -0.15
12 0.71
13 0.14
14 0.14
15 0.15
16 0.15
2 -0.57
20 0.15
3 0.03
4 -0.17
5 0.08
6 -0.12
7 -0.15
8 -0.15
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 5 6 12 rings
6 3 5 7 8 9 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
00BB2F5200000001
> <PUBCHEM_MMFF94_ENERGY>
44.7428
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412821395841304576
10967382 1 18338516335294779105
11132069 177 18412539920748166232
11769659 78 18409725205372576270
12032990 46 18337394958215651371
12932764 1 17385994070698080060
13140716 1 18339083786584917137
13221675 6 18409731733543492202
13380535 76 18341048506526694815
14115302 16 18259993673125879677
14144814 61 18337953381289094256
14325111 11 18338234967776828780
14911166 2 18410004404122011493
15196674 1 18410575123317784580
15442244 35 18265331695089814194
15536298 74 18342457088580901272
15775835 57 18187086109302266664
16945 1 18410857616201783368
17804303 29 18413393124802441100
193761 8 14951810145751551968
200 152 17846489344620948015
20201158 50 18342176639679420254
20510252 161 18128816348122189744
20588541 1 18341615875937984711
20871998 184 18202003239412179287
21267235 1 18410020948093760523
21501502 16 18338520849453256212
2334 1 18194683897953882113
23402539 116 18271233937879477941
23463225 33 18409168852314744420
23552423 10 18188490301578110892
23559900 14 18342172251040300384
2748010 2 18267300018144831757
3312278 4 18408605876533575075
335352 9 18338516335310668765
5104073 3 18411138073360884146
528886 8 18411414007803460363
54173680 148 18409731793715394795
69090 78 18272082777740499927
7364860 26 18197780101661251968
8809292 202 18334580156761224890
> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.77
2.21
0.6
2.34
0.39
0
-1.02
-0.09
-1.15
0.04
0.02
0.03
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
594.646
> <PUBCHEM_SHAPE_VOLUME>
153.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$