14241041
-OEChem-12282221343D
26 27 0 1 0 0 0 0 0999 V2000
2.6402 2.5126 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 0.5542 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.9650 0.7860 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -0.0557 -0.9796 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0012 -1.4638 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -0.1943 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 0.0464 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 -2.2316 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -1.6550 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 1.1824 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 1.8582 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -0.9911 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 1.2467 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 0.1562 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 0.5390 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -2.0459 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 -1.3613 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 0.2089 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -0.0365 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -3.2944 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 -2.2677 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 2.0231 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 2.2940 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 -1.9108 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 2.1228 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 0.1565 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 2 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
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14241041
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
6
11
2
10
4
5
12
7
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 0.57
12 0.16
13 -0.15
14 0.16
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
3 -0.62
4 0.44
5 0.14
6 0.44
7 -0.14
8 -0.29
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 2 4 5 6 8 9 rings
6 3 7 10 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
00D94D1100000001
> <PUBCHEM_MMFF94_ENERGY>
28.5969
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17974283231913159930
10922049 32 18265908041125392020
12251169 10 18408878525426287091
12382932 28 18116156743370510257
12423570 1 11515947733494133254
12524768 44 18335143081266335973
12696612 119 18410852122986052118
12932764 1 18262532420100288223
14648413 74 18338235968440944225
15219456 202 18409168796543505589
15775835 57 18127411365609110664
16945 1 18338786832393233558
17804303 29 18043254531029013267
17841504 4 18336826368727310954
17990270 104 18339360764520131774
19973954 147 18339645534042720017
20711985 344 17045998425239339574
21130352 189 18124588683063457246
21501502 16 18412259549794393295
21524375 3 18055633073494791092
230 275 17917991650668693065
23388829 49 17977664543806445071
2748010 2 18186806855277322509
305870 269 18338791338172837456
31174 14 18409174281512167697
430814 3 18058449987872491872
7364860 26 18411985745423467028
74978 22 18338522915611977011
> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
4.67
2.3
1.11
3.35
0.79
0.09
0.57
-1.16
-1.98
-0.07
-0.33
-0.26
0.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
571.778
> <PUBCHEM_SHAPE_VOLUME>
150.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$