74166
-OEChem-10041919013D
26 27 0 0 0 0 0 0 0999 V2000
-0.4439 0.7849 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 0.0565 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -0.2616 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 0.3357 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -0.7711 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 0.5366 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -1.5737 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -1.8263 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 0.6920 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -0.9938 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 1.5845 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 0.0728 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 1.3633 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 0.9355 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -0.7633 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -0.5432 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 1.1589 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6399 -2.3873 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -2.8513 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 1.5904 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 -0.1257 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 0.8848 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -2.0002 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 2.6049 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 -0.1031 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 2.2015 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 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>
74166
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 0.17
6 0.31
7 -0.15
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 3 5 6 7 8 rings
6 5 6 10 11 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>
000121B600000001
> <PUBCHEM_MMFF94_ENERGY>
29.6639
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334295357548158405
10465860 228 18129111017554437841
10980938 120 18410009922806800899
11471102 20 18410007715314917213
11543360 7 15625650738786272405
12251169 10 18334856121257679051
12346645 6 18343303630428821919
13140716 1 18336540629201575018
13380535 21 18262806288484338702
13380535 76 18411697716126650863
13922767 16 18411980243544143025
14325111 11 18410571833425589967
14897335 6 18342454872108731759
14943859 89 17418375805012241999
15219456 202 18041836208474094429
15775835 57 18343585161466843577
15906896 17 17986668388354566431
16945 1 18335408063558216758
17844478 74 17603862286830729629
18186145 218 18413385436415407652
193761 8 17617652155739889838
20645477 70 18263912264243818735
21501502 16 18265046028008790270
22854114 59 18335140886701603849
23402539 116 17632287986618545565
23402655 69 18343293756831726053
23559900 14 18270965782430262956
25 1 18411135844362644350
2748010 2 18264204901750691782
276578 36 18411704291710570282
4047638 21 18201722855399138632
5104073 3 18264198279058555296
528886 8 18410847798244206914
53655031 270 18342739580953190817
53812653 166 18411977000986135992
7364860 26 18200315403233067678
> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.13
1.64
0.73
6.56
0.29
0.01
-2.51
1.44
-0.78
-0.01
0.24
-0.02
-0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
560.856
> <PUBCHEM_SHAPE_VOLUME>
146.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$