56639562 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 43 44 45 46 47 48 49 50 51 52 53 16 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 28 19 21 14 23 7 10 12 11 14 40 18 23 47 8 11 29 9 30 31 10 32 33 34 35 36 37 13 38 39 41 42 43 15 16 17 18 44 20 45 19 20 46 22 24 23 25 26 28 27 48 27 49 50 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 7 4 11 8 29 2 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 43 44 45 46 47 48 49 50 51 52 53 3.8276 -2.6251 3.3725 -6.2068 -2.5514 1.854 -4.8 -4.3594 -5.6376 -6.7464 -3.9442 -6.9663 -8.4186 -1.9744 -0.5639 0.0161 0.2103 1.3835 2.1531 1.5577 4.5669 4.1649 3.1174 5.6053 4.8062 6.2319 5.8321 6.0947 -4.725 -3.8979 -3.6341 -5.582 -5.803 -6.9307 -7.6699 -4.0006 -4.2781 -6.5488 -6.9097 -1.9762 -8.9605 -8.5147 -8.9263 -0.5813 -0.2167 2.1334 1.1309 4.5109 7.0356 6.3194 6.9016 5.29 6.4981 1.0901 2.463 -3.0565 -0.4736 0.3813 -1.3641 -0.3027 -1.7361 -2.4793 -1.4462 0.3324 0.7706 0.5393 1.457 1.3452 0.0893 2.4891 -0.0429 1.1141 2.375 0.1164 -1.1939 -1.9084 0.6835 -1.9264 -0.0454 -1.351 2.0801 0.2853 -2.2235 -1.7625 -2.9014 -3.3056 -0.9951 -1.9181 -0.2404 1.3525 1.4665 1.2653 -0.3987 -0.0066 -0.0101 1.5017 -0.8169 3.4798 3.2873 -2.0494 -2.9496 0.3866 -1.9228 2.3513 2.8061 2.1854 -1.4989 -0.2273 -1.083 0.4745 0.7913 -0.8651 0.0858 -0.2188 -0.5918 -0.4789 1.1743 0.4559 0.8186 0.1066 -0.2297 -0.4054 -0.3746 -0.7018 -0.889 -0.7145 -0.218 0.0491 -0.7133 0.5359 1.0612 1.5468 1.8097 0.3005 -0.8405 0.6487 -1.0395 -1.6003 0.1096 -1.4626 -0.129 2.1072 1.391 1.1921 -0.522 1.0909 0.0398 1.7613 0.9461 -0.3282 -0.2427 -0.859 -1.0741 1.2822 2.137 2.5938 0.991 0.458 -0.7121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702297966454372208 10638233 991 10231755587202567187 10670039 82 8646777694332390819 10939801 23 18270399515564031924 11719270 70 18342459248511880927 11796584 16 16009032825620675368 12516196 113 18412827984426469289 12596602 18 17418100905472161010 128238 76 18271519901202598734 13533116 47 18113898277941960080 13782708 43 15864937450803735321 14251740 57 18272097037538643518 14347332 77 18259983765022021221 14394314 77 18412546518366864545 1454969 45 18336833095421875196 15119646 104 18334576858405455561 15183329 4 11746934257122362474 15188451 53 17749100059641825720 15419008 42 18047741603911990431 15927050 60 17479170212716301540 17492 89 18266177219705822678 17857418 61 18409731781041275033 19377110 9 18273215300513351600 1979834 28 18131074805456852766 20028762 73 18409728435463134026 20511986 3 18272081700147034615 20567600 70 18336264651672467179 21033648 29 14620251723945292505 21197605 99 18410855503727246466 21304304 249 18040997311494361938 21315764 119 14490184999145697721 22061861 79 16298386872506546539 22149856 69 18130802130910076315 23522609 53 18117873004008619365 23559900 14 17458911560529211161 3004659 81 18261121763365907487 3986486 107 8357981143181124970 4073 2 18043256949359065937 4258327 124 13542166334635525913 4340502 62 17632574951148873534 439807 62 18115873087194894291 5104073 3 18128534860497512296 613672 6 18188504518083794163 67856867 119 18270120248649306929 8988823 20 17240484719633041020 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 20.95 2.79 1.25 28.15 0.35 0.18 5.17 7 -1.2 -0.61 -1.4 0.26 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 101 106 6 35 64 76 85 72 66 19 46 83 31 38 67 51 10 53 42 9 75 24 7 82 104 26 48 23 56 52 18 32 103 20 39 28 69 93 88 49 81 43 12 57 102 34 89 105 91 62 87 70 68 58 27 11 15 100 41 60 74 78 8 40 79 25 94 54 5 55 86 96 2 29 59 50 92 77 1 21 45 37 80 95 107 13 73 63 30 65 33 22 4 16 17 97 71 90 61 14 99 47 44 36 84 98 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.1 22 0.09 23 0.54 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.57 4 -0.81 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings 28 1 1 0 0 0 0 0 1 4