63187926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 18 17 7 9 15 7 8 14 25 26 7 10 11 9 12 13 15 19 16 20 17 21 18 22 15 16 23 18 24 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 5.8422 0.7051 -4.1925 0.7234 -5.7031 -1.5058 -0.063 2.0482 2.2411 -2.1702 -2.2352 3.1816 3.5242 -4.2936 -3.5641 -3.6291 4.462 4.6287 -1.6241 -1.7808 3.0469 3.6619 -4.1871 5.6253 -6.2319 -6.1846 1.651 -1.796 2.1738 0.7496 -0.1153 -0.2447 -0.2896 0.3473 -1.019 0.9635 -1.4089 1.181 -1.5784 -0.1568 1.0074 -1.3649 0.6309 -0.7311 1.8837 -2.3747 2.2452 -2.6409 -2.2776 -1.1587 -0.9591 0.7611 -0.2221 0.2574 0.3577 -0.157 -0.118 -0.029 -0.0004 -0.0702 0.1556 0.1823 -0.2699 -0.188 0.2675 -0.0883 0.1525 -0.2994 -0.0778 0.1469 0.3749 -0.4687 -0.3637 0.443 -0.4936 0.2326 -0.294 0.0335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C42BD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.3796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261388923670404821 10595046 47 18411416236849444774 10616163 171 18341332287795985103 11471102 20 18408039611472004142 12107183 9 17762055441252186786 12236239 1 18411417310923519671 12390115 104 17987534632245757689 12916748 109 18411143540769932954 13073987 5 18409167692662960291 13167823 11 18411134731834538126 13760787 19 18342737446623619430 14341114 176 18335426772230055763 14528608 73 18411702119069074404 15196674 1 18410573959386928618 15536298 74 18412545397079609166 17834072 33 18413105073951322990 1813 80 16877948209019329446 18186145 218 18114177510803323862 200 152 18272366486453625727 20645477 70 18340487768740303134 21065198 48 18410291389188354314 21267235 1 18410863148447065515 21652331 79 18408322181069425805 23402539 116 18343014536180011358 23402655 69 18413670223265583998 23558518 356 17173496063030164954 23559900 14 18270674393429083328 245318 6 16882461919412172268 2916195 48 18130217285551288872 29717793 49 18131067091315534166 300161 21 18336258011594563396 3004659 81 18409732825356813382 335352 9 18408324398469906558 34797466 226 17489033755192477044 3545911 37 18410012156253098404 4073 2 18041002877175807242 4214541 1 18411699859557664737 4340502 62 16515399686157602258 474 4 17967536817495863820 4990 188 18131641071346319206 5104073 3 18408323259100748306 542803 24 17346601871883604755 633830 44 18409165485424855686 7495541 125 17203038694521925299 77779 3 18411138026142805070 90127 26 18336277746958856130 9709674 26 18411987957137199263 9971528 1 17894632539675459628 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.92 12.25 1.88 0.65 0.42 0.04 0 3.92 -0.39 0.31 0.1 0.03 -0.02 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 777.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 0.19 16 -0.15 17 0.18 18 -0.15 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 -0.19 4 -0.57 5 -0.9 6 0.05 7 0.33 8 0.23 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 cation 1 5 donor 5 2 4 7 8 9 rings 6 6 10 11 14 15 16 rings 6 8 9 12 13 17 18 rings 18 0 0 0 0 0 0 0 1 3