5281553
-OEChem-03291605033D
26 25 0 0 0 0 0 0 0999 V2000
-0.5706 -0.7956 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 0.1126 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -0.8901 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -0.9103 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.0781 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 -0.0528 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 1.5461 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 1.1901 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.4115 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 0.2897 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 0.0870 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 -1.6429 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -1.9074 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -1.8105 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 0.4081 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 0.4169 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0616 -1.1094 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 1.9915 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 1.6855 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 2.1219 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 1.3699 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 1.1621 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 2.0593 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 -1.3281 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 -0.0661 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1662 1.2161 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 3 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281553
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
20
21
23
7
14
16
26
25
8
18
10
9
17
5
6
22
19
4
12
11
13
15
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0050971100000001
> <PUBCHEM_MMFF94_ENERGY>
12.9016
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224
> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 8790593815329478633
11132069 177 18202008737518801071
12251169 10 18113619001423969954
12897270 3 10879986964976845623
12932764 1 18060417997574576502
14390081 3 17275107210735396755
15775835 57 17917991676470165011
17834069 15 18340196393736841730
17846911 113 18060138726216671649
18342897 55 13254504397204725962
18619055 16 11239728439364604885
20211469 26 16588023532899725763
20281407 28 15213012722412117202
20523700 14 10879990246484938057
20645464 45 17060338543456125175
20653085 51 14332869053419454019
20671657 53 10953458526815804342
20871999 31 11815602074492918625
21028194 46 18060144202062616567
22485316 2 14345790552359643506
230 275 18272095954541804679
23402539 116 17774140440358445167
23402655 69 12895079504619069314
23500284 214 17275109439797205867
23557571 272 16343140362847820671
305870 269 18269549459942778966
3248919 1 18410011073863694631
449060 23 12540690384316209314
528716 315 10303807722083639709
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.64
1.25
1.1
0.59
0.34
-0.01
0.9
3.07
-0.32
-0.25
0.15
0.01
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
382.143
> <PUBCHEM_SHAPE_VOLUME>
129.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$