22239689
-OEChem-03262312093D
53 55 0 1 0 0 0 0 0999 V2000
-4.5208 1.2202 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -1.2677 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8419 0.2794 0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3487 1.0672 -1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3239 -0.1187 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 0.6874 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 -2.2271 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 -1.7794 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -0.5909 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -1.9794 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 2.2219 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 1.0358 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 -0.9521 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 -1.4795 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 0.5229 -0.6854 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2094 1.8011 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 0.3125 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 -1.1520 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 0.3286 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 0.0055 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 2.0645 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 0.6532 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 1.4638 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -0.0743 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.5852 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 -2.3332 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -3.2399 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -2.8206 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 -1.7884 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2328 -2.7097 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -2.2317 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 2.8698 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 2.8666 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -1.3377 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 -1.0778 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 -0.8987 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -2.5324 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 -1.1866 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 0.6601 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 2.3213 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 2.1814 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6165 -0.7555 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 -2.0805 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -1.4033 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 0.8040 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 1.0386 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -0.5379 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 0.5826 3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -1.0424 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 0.2826 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 2.6077 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 2.3932 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 0.8530 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
22239689
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
2
3
4
9
8
10
7
6
17
11
5
13
15
12
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
12 -0.28
15 0.42
16 0.14
17 -0.28
20 0.14
21 -0.3
3 0.14
5 0.14
51 0.15
52 0.15
53 0.4
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 5 18 19 hydrophobe
6 2 3 8 12 13 15 rings
6 4 5 9 11 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
015359C900000001
> <PUBCHEM_MMFF94_ENERGY>
89.6041
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17561363984747500693
10863032 1 18338529577238219534
10948715 1 18125993004457676976
11086676 242 17096347480773133272
11640471 11 17604427538886543510
12011746 2 18336817603078744606
12491281 212 18339652135486341587
128993 33 18268174065411825833
13172582 1 17967522459187883313
13224815 77 18334858376616740899
13538477 17 17313386772206627690
13583140 156 16298386907435880065
14251745 187 18342466919518221572
144361 1 18113626689578849642
14817 1 15800126462683562882
15775835 57 17894351081203488653
15852999 172 17773866661693940466
15881359 60 17607209170050190791
16752209 62 18115590486356015971
16945 1 18411413982329062019
17980427 23 17981291742082138544
1813 80 16807556281157328058
18186145 218 18271805692653051309
18981168 100 18189353383946494835
20691752 17 17822003212265097135
23419403 2 13751056213561585980
23493267 7 17604158124078000586
23526113 38 18129395816846378836
23557571 272 17844797265114426635
23559900 14 18131068242504049236
238 59 17917714625293867278
2748010 2 18191883416010149791
3286 77 17986374612485641074
495365 180 17489010609444679909
5262128 65 17987819473748698277
5845 1 17390757030721458034
74978 22 17822297945457749373
> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
5.79
2.31
1.98
3.51
0.01
0.72
-1.26
-1.19
0.39
0.23
-1.59
0.17
0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
885.601
> <PUBCHEM_SHAPE_VOLUME>
240.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$