70346
-OEChem-09032120103D
22 23 0 0 0 0 0 0 0999 V2000
-0.5640 -2.7062 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 1.3810 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -0.0291 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 1.3887 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -0.6804 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 1.0983 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 -1.1495 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 0.6494 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 -0.6832 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -1.4805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 0.7552 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -0.0279 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 2.8455 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 -1.3614 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.0720 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 -2.1261 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 3.1761 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 3.1757 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 -1.0488 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -2.4487 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 -1.0547 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
70346
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.62
11 0.69
12 0.69
13 0.3
14 0.3
15 0.37
16 0.37
2 -0.57
3 -0.57
4 -0.47
5 -0.42
6 -0.54
7 -0.54
8 0.22
9 0.12
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
5 6 7 8 9 12 rings
6 4 5 8 9 10 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>
5
> <PUBCHEM_CONFORMER_ID>
000112CA00000001
> <PUBCHEM_MMFF94_ENERGY>
42.6702
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266741272821903399
11132069 177 18341890771067158432
11206711 2 18409162242634324447
12032990 46 18338523035465223658
12423570 1 7820312689491548671
13380535 76 18266455412841975519
14325111 11 18410573959619063168
14614273 12 18044653101082001477
16945 1 18122907796109515751
193761 8 17834394514757016263
20510252 161 18343865511125303800
20871998 184 18273216404172195439
21029758 11 18270674398014109681
21029758 27 18116162232159470165
22802520 49 17986128321954833686
2334 1 18410856589957768229
23402539 116 18271514385979333135
23402655 69 18196637524739245461
23463225 33 18335420145016370730
23552423 10 18044093686092022484
23559900 14 18343302553510141484
241688 4 18410854373707346497
2748010 2 18411136935358080157
43471831 8 18334854961722718954
528886 8 18339073805038820409
53812653 166 18342735191475469913
54173680 148 18265053711642317082
6333449 129 18412541007295777128
7364860 26 17837212945142589312
> <PUBCHEM_SHAPE_MULTIPOLES>
250.58
4.46
2.53
0.57
2.09
0.59
0
-0.57
0
-1.21
0
-0.02
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
541.078
> <PUBCHEM_SHAPE_VOLUME>
135.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$