25885528 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 54 35 16 8 8 8 8 7 7 6 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 2 2 2 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 5 6 8 26 18 20 12 13 16 17 46 11 12 14 32 11 13 15 33 34 35 36 37 38 39 40 41 42 43 44 45 17 18 20 19 21 22 21 23 24 47 25 48 25 49 50 27 28 29 51 30 52 31 53 31 54 1 2 2 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 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 9 11 12 14 32 1 1 10 11 15 13 33 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 54 -7.2926 -1.183 2.8406 1.5788 -1.1584 -0.6876 0.2369 -0.4624 -0.3416 0.1804 -0.6407 -0.557 -0.0465 -1.2047 -0.1669 1.132 0.875 2.5449 3.5893 1.8811 3.2711 4.9157 4.273 5.9131 5.5922 -2.8589 -3.7463 -3.2931 -5.0679 -4.6146 -5.502 0.7119 1.2393 -0.4111 -1.7119 -1.6187 -0.2733 0.5796 -1.0866 -2.2708 -0.968 -1.031 -1.2199 0.0168 0.4449 -1.0706 5.1936 4.0463 6.941 6.3699 -3.4273 -2.6161 -5.7463 -4.9361 0.2113 2.273 -2.0571 2.9996 3.5694 2.1266 -1.5456 1.1185 -3.4464 -3.7769 -4.2776 -1.9521 -2.2745 -3.909 -4.5661 -0.5173 0.7653 -0.8987 0.147 1.8453 1.4693 -0.1975 2.4468 0.7784 2.0982 1.708 2.1781 0.7916 1.7319 0.3451 0.8153 -3.6021 -3.9555 -5.3333 -4.2225 -1.753 -1.3837 -1.9166 -2.0828 -3.7771 -3.3397 -4.9685 -4.4381 -5.6354 -4.2349 0.3374 -1.2191 3.4823 0.5085 2.8562 2.8864 0.4062 2.1068 -0.3709 -0.2117 -0.2579 -0.4323 0.7657 0.393 -1.6135 0.107 0.7423 1.5457 -0.911 0.2879 1.2678 -1.1303 2.7171 -2.1713 0.1593 0.449 -0.1552 -0.1271 0.4896 0.1836 -0.4162 0.2059 -0.3933 -0.0828 -0.2455 0.7227 -1.2032 0.7327 -1.193 -0.225 1.8154 -0.6892 0.4788 0.0528 1.0735 2.1627 -1.9574 -1.4244 2.5032 3.6221 2.9326 -2.4441 -2.023 -3.0169 1.0054 -0.6615 0.4452 -0.6179 -0.0656 1.4819 -1.9605 1.4947 -1.945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018AFB5800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18045477949872750872 10119406 146 18338241475591643182 11135609 187 18413669110463613192 11421498 54 17560240207045100265 11488393 25 18121494644358221631 11578080 2 16914518124952485072 11991303 11 18040721414983758382 12156800 1 17827672392649075111 12160290 23 17975385191302639810 12788726 201 17977085074923993867 13402501 40 18335706065632373089 1361 2 18413389830346500653 13692114 37 18200579423298916571 14787075 74 18341610399665336849 14790565 3 18342460326480463852 16728300 4 17317579021866650250 16993438 75 18194683893633171338 17909252 39 17412188650945887046 17980427 23 12468647092973174553 19319366 153 18261946371702544407 20028762 73 18272083860098788351 20567600 347 18336549304840450663 21133410 62 18189312685897383711 21133410 90 17057256746220054475 21197605 99 18339367461102497355 21344244 181 18060431192051882998 21421861 104 17978795601947872401 21521721 280 18341615936226217977 22956985 138 17609481740320984555 23516275 137 17488488333069448999 3178227 256 18410299120662666161 335352 9 18411986850169202156 3380486 145 17404585961957580459 3383291 50 18267863879397139946 3737641 26 18125448501673336293 4058900 60 18261958423122190597 4258327 124 17532106058296356252 469060 322 16733529641707848063 5171179 24 17409643689791798792 5486654 2 18410294735031759676 6669772 16 18333729092112613114 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.32 11.86 5.65 1.49 6.89 7 0.26 -10.18 -1.62 0.24 0.45 0.83 1.89 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 6 4 18 13 7 15 8 12 9 5 14 17 22 3 11 16 10 19 2 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 12 0.37 13 0.37 16 0.11 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 46 0.42 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.65 7 -0.84 8 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 16 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 7 9 10 11 12 13 rings 31 2 2 0 0 0 0 0 1 3