69600
-OEChem-10181902123D
19 19 0 0 0 0 0 0 0999 V2000
-2.8394 -0.6292 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -1.7817 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 0.1946 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -0.2486 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 0.5311 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -0.8238 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -1.2137 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 1.1062 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 1.4960 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 0.9600 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 0.4091 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7849 -2.2694 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 1.9071 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 2.5559 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 2.0508 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 -0.0733 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 1.0166 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 1.0166 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 -1.3860 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
69600
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
5
> <PUBCHEM_CONFORMER_ID>
00010FE000000001
> <PUBCHEM_MMFF94_ENERGY>
37.3753
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334577974859718589
11062470 55 17312820489527422109
11471102 20 18410288095264936453
12032990 46 18410582811335832546
12897270 3 18410856572567025980
13380535 76 18409729577428010419
14325111 11 18338799017189143329
161256 15 18339084765853349646
16945 1 18410575119022940709
193761 8 17906170646513322308
20201158 50 18407759244201191027
20588541 1 18408606984656151907
20645476 183 17678755650590839190
20645477 70 18339355254794723919
21040471 1 18266740366541605924
21501502 16 18195248819139270688
23235685 24 18336540603083578761
23402655 69 18268696252753943613
23463225 33 18334572434720957544
23552423 10 18189620444997258826
2748010 2 18265893545025134196
29004967 10 18334018315014607609
528886 8 18411695517102973139
53655031 270 18412826867355079856
53812653 166 18343297102046922536
63268167 104 18412829066726397681
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.91
1.54
0.59
1.59
0.2
0
-0.46
0
-0.41
0
0.02
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
437.109
> <PUBCHEM_SHAPE_VOLUME>
117.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$