9144
-OEChem-10091911133D
28 32 0 0 0 0 0 0 0999 V2000
0.0000 0.6971 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.0836 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -0.0836 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -1.4193 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -1.4193 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -2.3722 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -2.3722 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 2.6682 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 1.8590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -0.5489 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 -0.5489 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -1.9281 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -1.9280 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -3.4325 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -3.4326 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 3.7508 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 3.7507 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 2.3431 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 2.3430 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -0.2581 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -0.2581 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 -2.6656 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 -2.6654 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 2 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 5 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9144
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 4 5 rings
6 1 2 6 7 11 13 rings
6 1 3 6 8 12 14 rings
6 2 4 7 9 15 17 rings
6 3 5 8 10 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000023B800000001
> <PUBCHEM_MMFF94_ENERGY>
90.2647
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.902
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907550573475009946
10411042 1 18410575084669217635
10493431 412 17838623253647341089
10967382 1 18050567644631347207
1100329 8 18195528086518836528
11578080 2 17273670213800065857
11680986 33 18411693279414709193
12553582 1 18410859862469965007
13140716 1 18266459991076510498
13583140 156 14117519796729942983
138480 1 14880034022316642369
14223421 5 18410572915704607456
14790565 3 18266482986332374244
15042514 8 17904764379879537898
15196674 1 18410855464423168077
15442244 35 18338797818977676874
16945 1 18410855464423129094
193761 8 18410575088958241092
19591789 44 17187292266219482297
20510252 161 18199183984134520096
20905425 154 18341337785348108780
21267235 1 18410865355733363938
21501502 16 18410577283691693676
23184049 29 18410291389357308686
2334 1 17978510067709842020
23366157 5 18113337531533393868
23419403 2 16249601498463816225
23463225 33 18409729599018514610
23559900 14 17982448193004058518
238 59 17185264122860142479
2748010 2 18411415115852229700
335352 9 18266458706923493493
34934 24 18264762160729891066
350125 39 18409736131701065365
352729 6 17689997830066082955
54173680 148 18266179418217375194
589210 1 18410573985151503105
7364860 26 18341050842962387034
8809292 202 18334580130975616307
9709674 26 18341613659709071078
> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
4.97
3.38
0.62
0
0.74
0
-1.55
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
892.926
> <PUBCHEM_SHAPE_VOLUME>
168
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$