443845
-OEChem-09032121153D
28 29 0 1 0 0 0 0 0999 V2000
-1.4899 -2.2480 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 1.9037 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 0.1335 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 0.3507 -0.8063 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4161 0.9819 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8995 -0.7595 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7799 0.0596 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7590 1.0040 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 -0.1545 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -1.8547 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -1.3611 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7144 1.2750 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 0.6695 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 1.9933 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -1.1788 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -0.0105 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 0.9040 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 1.9465 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 0.2336 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.8781 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 -2.2328 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -2.7184 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -1.3959 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 2.0842 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 0.7568 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 1.7268 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 -3.1387 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 2.3197 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
443845
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.28
12 0.27
13 0.66
2 -0.65
27 0.4
28 0.5
3 -0.57
4 -0.81
5 0.27
6 0.27
7 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 13 anion
8 4 5 6 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
0006C5C500000001
> <PUBCHEM_MMFF94_ENERGY>
27.0829
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17274274845883755673
12423570 1 13604741490612092199
13024252 1 16157943151719956372
14648413 74 17899706660772378277
15775835 57 18341621425178188449
16945 1 18411978044473232796
17990270 104 18044379322712694883
19837323 101 18045521943085411590
20511035 2 18051678958987508255
20653085 51 17898878956598199364
21040471 1 18341040844046426367
21922407 69 17096909451173330858
21930827 45 18130507547281643194
23419403 2 15387188270464939291
241688 4 16752129710341758442
2748010 2 17617368485845207878
353137 74 17684366543946904764
5084963 1 18342455894305517443
5255222 1 18342458174906758427
528886 8 18336836372038439796
5337951 7 17561090214994704104
68250623 7 17894919572092165146
> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.38
1.95
1.15
0.83
0.65
0.34
-1.06
-0.2
0.46
-0.4
-0.51
-0.21
-0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
512.97
> <PUBCHEM_SHAPE_VOLUME>
139.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$