5281404
-OEChem-09042106443D
24 26 0 0 0 0 0 0 0999 V2000
0.0038 1.4552 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 -0.4182 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -0.7385 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 0.5195 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -0.5327 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 0.6786 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -1.8738 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -1.3945 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 1.4066 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 0.5322 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -1.6399 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 2.4556 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 -2.8812 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 -2.4730 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 2.4814 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -1.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 -2.4732 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 0.9367 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.8987 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 2.5782 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 2.5761 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 7 2 0 0 0 0
2 13 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 21 1 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281404
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.14
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
4 -0.15
6 -0.15
7 0.17
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 4 7 8 13 rings
6 5 6 9 10 11 12 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>
2
> <PUBCHEM_CONFORMER_ID>
0050967C00000001
> <PUBCHEM_MMFF94_ENERGY>
30.2369
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.632
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163290443184221
10967382 1 18338797939120528133
10980938 120 18412544335921785874
11132069 177 18410566310060828104
11471102 20 18410569561372066213
12032990 46 18410862031549723311
12932764 1 17531242799390635889
13140716 1 18410293575347735851
13296908 3 18408044009186290379
13380535 21 18411147943280138443
13380535 76 18336262448280176826
13897977 150 18410571811940437789
14144814 61 18411138013394897467
14325111 11 18410573998131512929
14576447 43 17841416331526410967
14790565 3 15533921336298542106
15196674 1 18410573998432043879
15219456 202 18409165515241186913
15442244 35 18195809561521498570
15536298 74 18343021095038060228
15775835 57 18272092754796476132
16945 1 18266740168988934567
17844478 74 17968386662795990581
17990270 104 18340488846528992510
18186145 218 18409450254240139893
193761 8 14735636251183261697
19591789 44 15811736781386549367
200 152 18059281115947781695
20201158 50 18410010996643888787
20645477 70 18341046342063800367
21267235 1 18411146818014979351
21501502 16 18411981347361105659
21501925 9 18337941325289689578
221490 88 18409176514753139570
2334 1 18410575123328340578
23402655 69 18341884170251076957
23463225 33 18409446960084574230
23552423 10 18334858298748212174
23559900 14 18341043000642540794
2748010 2 18409731767855653966
3312278 4 18340209686581436779
335352 9 18122624942274178237
5104073 3 18410013238922435555
528886 8 18411132545695879322
53812653 166 18200027472930904816
57096353 35 18340485693964553301
69090 78 18341044143235515479
7364860 26 18342458123652039454
8809292 202 18260836989997140859
9709674 26 18411141333278646783
> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.8
2.02
0.6
1.19
0.01
0
0.58
0
-0.94
0
0.02
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
628.364
> <PUBCHEM_SHAPE_VOLUME>
148
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$