13436321
-OEChem-12282222163D
26 27 0 0 0 0 0 0 0999 V2000
1.4331 -1.6161 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 0.4832 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -0.2232 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -0.2655 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -1.6219 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 0.3983 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 1.8871 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 0.4958 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 -2.2585 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1942 -2.4573 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 0.7018 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 2.5852 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 1.8910 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -0.2853 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 1.2928 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 2.4774 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -0.0053 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -3.3409 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -3.5277 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -2.2302 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -2.2863 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 1.4031 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 1.1476 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 -0.2101 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 3.6710 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 2.4365 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13436321
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
25 0.15
26 0.15
4 0.17
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
6 1 2 3 4 5 9 rings
6 2 3 7 8 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
00CD05A100000001
> <PUBCHEM_MMFF94_ENERGY>
37.5403
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689435988388304045
10967382 1 18266181630072505781
12382932 28 18411420622042533840
12423570 1 16454579366969113061
13140716 1 18266463302791993617
13380535 76 18268139877545853078
14420673 8 18122325906411363754
15490181 7 18121782729400052287
16945 1 18410017623757210629
193761 8 18266462009722208407
20510252 161 18270402823058160600
20871998 184 18271809089555308270
21040471 1 18265621991517686310
22802520 49 18129400240663005574
2334 1 17906175405542892605
23388829 49 17405418287911948844
23402539 116 18199452441113193087
23419403 2 17270855562701136153
23552423 10 17544761123261477245
23559900 14 18055366747785995862
2748010 2 18120102675738331709
3071541 236 18260818298193479795
7364860 26 17621314632982064380
81228 2 18338243759511437451
> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.74
3.02
0.71
2.57
0.03
-0.05
-0.19
-0.66
-1.88
0.01
0.24
-0.03
0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
566.796
> <PUBCHEM_SHAPE_VOLUME>
145.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$