18590523 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 22 23 23 24 25 25 26 26 27 27 28 14 21 10 11 13 14 15 43 18 23 21 24 48 8 9 12 29 10 30 31 11 32 33 34 35 36 37 38 39 40 14 41 42 16 17 18 19 20 44 21 22 45 22 46 47 24 25 26 27 49 28 50 28 52 51 2 2 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 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 -0.4445 -3.5913 2.0798 -0.7429 -0.6424 -1.8182 4.6161 3.5413 3.968 2.6914 3.1036 5.395 1.2299 -0.0769 -1.9863 -2.5294 -2.6698 -1.8305 -3.7558 -3.8962 -2.5118 -4.4392 0.0295 -0.5471 1.3076 0.128 1.991 1.401 5.3231 4.0117 2.8903 3.3523 4.7439 3.3141 1.9172 3.7409 2.6231 6.1782 5.8755 4.7388 1.7129 0.9639 -0.288 -2.3228 -4.1892 -4.4295 -5.3933 -2.2285 1.7758 -0.3244 1.934 2.9829 4.0204 -1.6614 1.7604 1.7093 -1.0599 -3.089 1.0843 1.937 0.1815 2.6879 0.9903 0.2615 2.4871 2.858 1.6299 0.3974 2.8085 -0.8728 0.3436 2.7546 -1.912 1.5223 -2.2658 -3.29 -2.4596 -4.492 -3.6581 -4.6734 1.7561 2.6578 1.2999 -0.5821 -0.3504 3.4317 3.2375 1.6529 0.2858 -0.3257 0.913 -0.4319 3.3887 1.8585 0.8199 3.8017 -0.6083 3.6716 1.4806 -3.8275 -1.6802 -5.2864 -5.6047 -3.7994 0.879 1.2528 0.7523 0.593 -0.6286 0.907 -0.5533 -1.2359 0.5017 -0.2087 1.4712 -1.5757 1.6954 1.0157 -0.0784 -0.4416 -0.3777 -0.14 -1.104 -1.04 0.7361 -1.4032 -0.3875 0.3632 -0.9211 0.5849 -0.7041 0.0477 -0.0484 -1.9152 -1.8495 0.0144 1.0652 0.306 -0.757 2.0716 2.1613 -1.085 -2.3131 -2.113 2.0907 2.5557 0.7838 -0.1336 -1.3999 -1.2741 -1.9203 1.4708 -1.5171 1.1721 0.2152 -1.1236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011BAB3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18338801238847836991 10675989 125 18197484147849295792 107951 10 17603585240033749777 1100329 8 17261591777578779081 12553582 1 17039780141275207344 12712778 12 18339345466827597888 12788726 201 17681828849777605658 13122387 1 17403172600095084810 13402501 40 18269284627869128366 13726171 33 18193292981670935368 13785724 45 17255134856726896275 13941206 138 18334584499400234030 14114211 68 18191892044509939549 14117953 113 15746960170321947484 14251757 5 18121514702525082396 14725015 67 18123734603021100514 14931854 50 18198347251997432380 15439362 3 17975973163841750308 15927050 60 18412823565442906261 16067690 210 14855009395629997078 16719943 64 18410847768643659570 17627616 140 17904496108243906702 20642791 239 16965473479603692781 20764821 26 18339086990583410722 20905425 154 17842831127627953236 22907989 373 17900251202659200989 23558518 356 17837774422012054977 23559900 14 17979901727577610779 3298306 158 18412252931102006381 354706 35 17909245220728200828 508706 21 18339081617700824934 5265222 85 18336553819025678812 5283178 26 17912666879085243258 59755656 215 18339345436778891565 6608658 132 16681482785417354814 7471813 234 17550081694229781543 9981440 41 18335695031524039563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 8.05 6.49 1.39 2.39 5.74 -0.05 -5.45 3.67 1.42 -1.26 0.34 -0.6 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.813 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 93 36 96 127 158 6 82 150 12 146 49 141 144 34 112 98 41 30 59 56 77 72 28 11 113 116 64 37 19 92 142 15 50 7 79 143 110 55 152 107 123 136 40 74 44 91 53 31 111 105 114 135 160 62 120 133 39 157 63 69 124 8 137 155 51 140 33 153 78 88 126 57 76 85 90 43 45 104 151 75 60 17 125 139 54 102 21 119 131 66 159 132 67 3 95 83 101 22 29 87 2 100 138 71 108 25 129 5 16 115 154 147 14 38 149 65 145 18 47 89 10 130 35 148 94 20 68 97 134 106 58 23 81 27 48 109 73 4 70 103 26 32 156 99 86 61 52 42 84 46 13 80 122 117 24 128 118 9 121 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.57 10 0.27 11 0.27 13 0.33 14 0.57 15 0.12 16 0.09 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 -0.15 23 0.18 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 6 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 donor 6 15 16 17 19 20 22 rings 6 23 24 25 26 27 28 rings 6 3 7 8 9 10 11 rings 6 5 6 18 21 23 24 rings 28 0 0 0 0 0 0 0 1 8