43076909 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 16 7 7 7 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 5 7 8 12 14 41 14 15 42 6 11 23 9 24 25 10 26 27 12 13 28 10 29 30 31 32 33 34 35 36 37 38 39 40 16 43 44 17 45 46 18 19 20 47 21 48 22 49 22 50 51 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 2 6 11 23 3 1 8 2 12 13 28 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 43 44 45 46 47 48 49 50 51 -2.6886 2.6152 -0.2712 -2.0223 3.2803 4.7102 2.5721 1.2901 4.7394 3.9759 2.5168 0.7752 1.3845 -1.6401 -3.3857 -3.8893 -3.0774 -1.9702 -3.4341 -1.22 -2.6839 -1.5768 3.4523 5.3052 5.2015 1.9456 2.1619 0.5791 5.7763 4.2956 3.9104 4.534 2.2745 3.1178 1.5882 0.439 1.5767 2.1421 1.5905 0.4324 0.0184 -1.3081 -4.0536 -3.3846 -4.9369 -3.8903 -1.6872 -4.2933 -0.3733 -2.9619 -0.9956 3.7674 0.599 2.901 1.5691 -0.2761 -0.5973 0.0291 1.0392 -1.1881 -0.2919 -1.5617 2.0936 1.5785 2.6863 1.1326 0.1684 -1.1011 -1.1708 -2.2052 -2.3445 -3.3789 -3.4486 0.2715 0.3262 -1.2858 -0.8705 0.7299 0.2055 -1.3009 -2.1904 -0.7782 0.6421 -2.1641 -2.1887 -1.3413 1.6699 2.8046 2.3663 0.8084 2.0093 3.7233 0.9496 1.9959 0.6416 -0.0852 0.6545 -0.3216 -2.1627 -2.4104 -4.2389 -4.3641 -0.6528 0.0126 0.0011 0.8167 -0.9718 -0.4962 1.3638 -0.4141 0.9103 1.8772 -1.3264 0.5686 -1.8409 0.095 1.0566 -0.0148 -0.0925 -0.9382 0.6816 -1.0099 0.61 -0.2358 -1.9053 -0.5021 -1.1942 1.399 2.0962 -0.4176 1.2461 0.9056 2.8572 2.0225 -0.4463 -1.9948 -1.8562 1.5177 0.8095 -1.9286 -2.5896 -2.1697 -0.5203 1.1774 1.1316 2.0368 0.1913 -0.9985 -1.5545 1.3455 -1.6835 1.2122 -0.2955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02914D2D00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.8197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.487 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 18122906692192677170 11370993 70 18052532175547091484 12156800 1 11941551040970001751 12422481 6 18127721291150622339 12553582 1 18197503028571923639 12633257 1 18271817825687684297 12788726 201 18334586753867706888 12990986 174 18337670926970422762 13140716 1 18340206418127181275 13402501 40 18058739000316548671 13726171 33 17909869652774992948 14081887 123 18129655305896122112 14251757 5 18410586071516496012 16752209 62 18337379444888678285 17093844 170 18197220243799109558 19026451 147 17335034141829269527 19930381 70 17113539779640753331 20291156 8 18264207091825167107 20511986 3 17459178608658150408 20775530 9 18046065123257370823 21634736 98 18188496898969936196 23184049 29 18267581488758204721 23559900 14 18056765317564085548 23728640 28 18336263436386457793 238918 7 18058446508896871766 3027735 51 18267570313907383117 3052486 1 18408895035787325886 339767 52 18261382360817854338 508706 21 18341057298266838231 57091435 65 17836085945913717620 602551 16 18340767044814492904 7097593 13 17835807774120395943 9795274 37 17756708898527310723 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.66 8.57 4.45 1.45 6.68 0.42 0.02 -2.61 1.94 -5.7 -0.45 1.15 -0.02 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 880.601 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 6 12 101 113 65 27 42 105 30 107 104 71 109 70 31 9 76 77 40 84 7 14 88 96 62 90 95 80 39 60 8 13 20 68 2 99 50 53 67 81 44 63 111 61 41 73 54 66 78 52 92 103 102 1 82 94 46 89 33 112 75 79 74 11 115 35 85 21 56 45 49 91 22 51 97 93 29 86 87 57 108 16 69 98 18 34 43 72 5 23 19 114 32 83 37 106 25 64 110 4 55 36 26 10 48 15 100 47 28 17 59 24 58 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.38 12 0.3 14 0.5 15 0.3 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 -0.73 4 -0.73 41 0.37 42 0.37 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 9 10 rings 22 2 0 2 0 0 0 0 1 3