2907056 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 20 17 22 14 17 7 14 24 10 14 27 8 9 23 11 12 10 17 18 13 25 16 26 15 19 16 28 29 30 31 32 33 34 21 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 9 23 3 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.1639 -0.6975 -3.2082 -2.3372 -1.9479 -3.2798 -1.3579 0.1043 -2.0573 -2.9475 0.5291 1.0349 1.893 -2.8303 2.828 2.3988 -1.7359 -3.6537 2.3348 4.9266 6.1042 -0.2644 -1.5229 -1.632 -0.1918 0.7158 -3.939 3.115 -3.3697 -4.7382 -3.4185 2.9197 2.9463 1.4863 4.3175 5.2847 6.7188 6.7281 5.7597 0.5715 0.0797 -1.0749 0.6975 -2.3469 3.2764 -2.7928 1.6578 1.1446 0.3208 0.4217 -0.6224 -0.1944 0.844 0.0929 0.9381 2.1041 0.6096 0.1869 -2.051 -1.0305 1.3903 -0.5015 -0.4346 -3.7106 -0.0259 2.3337 1.106 -0.2363 1.4394 -0.0643 -2.0859 -0.9746 -0.6712 0.605 2.2949 1.6252 -1.3812 -0.5931 -1.3361 0.4378 -0.3266 -3.8213 -3.9698 -4.3747 -0.0069 0.5027 -0.042 -1.0695 -1.0596 0.796 -1.1095 -0.8117 -0.1595 0.7553 0.4458 -1.7941 0.7223 -0.0942 -0.2593 -1.5175 -0.3154 1.7854 2.0749 -0.1279 0.8211 0.4635 -2.1374 -1.7489 1.2158 -2.7792 1.5113 -2.2952 1.7393 1.6421 2.793 2.5651 1.9927 2.7264 0.115 -1.159 0.7461 0.6009 1.855 1.1594 -0.5424 0.7789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C5BB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.8341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.564 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18059016227786654150 11112241 14 17630861890748327738 12236239 1 17240491307496129861 12422481 6 17679290872404378266 12500047 106 18340762659278590540 12633257 1 17988375873876876322 13004483 165 17056383750561100263 13140716 1 18048047555591192019 13294875 104 17984128263043346841 13583140 156 17846484972660680050 14178342 30 18043266668812274733 14251751 93 18333452019223828962 14289901 80 18264203785222932840 15209289 33 18409449223748968010 15238133 3 17273443675449552712 16752209 62 18042387175315902511 16945 1 18340499962104431749 1813 80 16733272257666683902 19049666 15 18058465221936933253 200 152 15213019388059169565 20600515 1 17540780186656849349 23402539 116 18271802471553991895 23559900 14 18267291218194867564 23728640 28 18335143119510156667 465052 167 17170983593309667515 5265222 85 18337408118791992982 5924683 9 18200586016374662934 59755656 520 18341039715040032701 7226269 152 18059572435132245656 81228 2 18054515965665636727 90525 40 18040150699734324743 9862522 239 17823688668637214341 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 8.43 3 1.55 11.55 1.84 -0.16 -0.66 -2.62 -3.41 -0.2 0.16 -0.14 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 883.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 28 17 25 36 24 12 41 32 34 7 18 40 26 38 30 42 43 4 37 29 35 19 13 21 11 27 9 31 15 22 8 33 39 10 5 23 6 2 14 20 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.03 11 -0.15 12 -0.15 13 -0.14 14 0.69 15 0.08 16 -0.15 17 0.71 18 0.14 19 0.14 2 -0.43 20 0.28 22 0.28 24 0.37 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.57 4 -0.57 5 -0.73 6 -0.54 7 0.58 8 -0.14 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 9 10 14 rings 6 8 11 12 13 15 16 rings 22 1 0 1 0 0 0 0 1 5