70150828 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 55 56 57 58 59 60 61 62 63 64 65 14 8 8 8 8 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 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 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 16 16 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 29 29 30 30 30 31 31 32 33 34 35 35 35 36 36 12 23 24 25 27 28 17 34 21 28 32 61 34 13 14 21 15 26 36 64 65 12 13 15 20 37 38 15 19 17 18 19 22 28 21 27 39 26 29 30 40 41 42 43 44 45 46 47 48 49 50 31 51 52 32 53 54 55 56 33 57 33 58 35 36 59 60 62 63 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 17 3 16 22 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -4.6357 4.8688 3.7911 1.0636 5.9752 -7.0131 3.5243 0.0037 -1.634 3.6139 -2.143 -3.4873 -1.3902 0.0697 -1.2807 2.4546 3.7637 2.4162 1.231 -3.9177 1.1074 3.9829 -3.6733 -5.5504 -5.8788 -2.9517 3.6575 4.9544 -5.2774 5.3036 -3.4017 -5.6941 -4.7563 3.6597 3.7065 3.5376 -1.3887 -1.5977 1.2733 3.958 3.1833 -2.9961 -3.1951 -4.4115 -6.2818 -4.843 -6.0891 -5.3618 -6.5899 -6.4543 3.6291 3.7571 -6.0539 5.4171 5.3625 6.1601 -2.6893 -5.0694 4.6725 2.9037 -7.5226 4.3208 2.574 3.4475 2.8691 -2.0227 -2.0165 1.2773 -3.7697 -0.0668 2.5567 0.7235 -1.7943 1.2714 4.8782 -0.9377 -0.6559 -2.1746 -0.4977 0.0451 -0.7139 -0.1083 -1.9798 0.0609 0.6147 -2.6137 -0.2428 -3.5669 -1.3929 -2.4567 1.5538 -2.7975 -0.7121 0.9626 0.3696 2.8055 2.2247 3.1455 1.5509 3.049 3.4313 -2.3975 -3.0284 1.0695 -1.2937 0.2797 -3.4278 -4.0612 -4.2957 -0.6171 -0.987 -2.2176 -2.692 -1.6514 -3.3391 -3.4102 -3.4713 0.2915 1.4013 0.3893 -0.217 3.5465 4.1336 3.4096 3.4966 1.801 2.9622 3.0712 5.1205 5.3222 0.813 0.1364 -0.5992 0.7366 0.0178 -0.5875 1.6244 0.1703 -0.7588 2.5599 0.1153 0.1726 0.4796 -0.3124 -0.3496 -0.5244 -0.95 -0.0708 -0.663 -0.2437 0.3227 -2.4588 1.2773 2.3312 -0.5301 -0.7048 0.0402 -0.2144 -0.2091 -2.879 -1.112 -0.6234 -1.0748 0.7335 0.9338 2.4013 1.5467 -0.1659 -1.0586 -2.7723 -2.9993 2.1208 0.431 1.6373 2.0954 3.0607 2.8086 -1.4654 -0.726 -0.2329 0.9472 -0.8172 0.1289 -2.5325 -3.9732 -2.5342 -1.4701 -1.401 0.5614 0.336 -0.2481 3.0073 2.7794 3.5358 2.0243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E6AAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.6749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.212 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18334282180894346040 10411042 1 17900835048331013931 10439779 11 18193826051377947432 10670039 82 18114194054959118718 11456790 92 18120937209338091985 11578080 2 18272926155590233753 12107183 9 17679575636798900090 12403259 415 18412269466472959568 12788726 201 17605286266274543091 12925494 130 18337386050960265089 13583140 156 18341891870494455231 13782708 43 18272096040589629639 14068700 686 18266740358468934827 15001296 14 17676784131452815868 15082195 135 18040719207401723773 15131766 46 16771545346654088817 17349148 13 17313393369582739215 17844677 252 18341335569334900753 18608769 82 18263657323401040970 18681886 176 17750814301301498772 21033648 29 18410846694480095904 21049683 118 17895738614082018033 21236236 1 18334579028018321239 22122407 14 17988366966880193281 22393880 68 18411985745355213983 23559900 14 18333731286492163527 2747138 104 18044105768336602467 350125 39 18334581243762607454 392239 28 18343029912484697699 4073 2 17967823716768732979 508706 21 18335977657957855233 5104073 3 18187366489368577971 5171179 24 18269832181303888025 552612 73 18413106191381552137 5776283 40 17685239531222803124 6086070 43 18272654519708306026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.92 15.61 4.82 1.88 4.71 2.35 -0.35 4.31 1.01 1.26 -2.38 -2.3 1.49 4.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1548.562 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 2 5 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 0.46 10 -0.99 11 -0.14 12 -0.22 13 0.44 14 0.08 15 0.34 16 -0.14 17 0.48 18 -0.12 19 -0.15 2 -0.43 21 0.62 23 -0.08 24 -0.08 25 -0.08 26 0.31 27 0.42 28 0.66 29 -0.15 3 -0.43 31 -0.15 32 0.08 33 -0.15 34 0.66 35 0.06 36 0.27 39 0.15 4 -0.57 5 -0.57 53 0.15 57 0.15 58 0.15 6 -0.53 61 0.45 64 0.36 65 0.36 7 -0.57 8 -0.47 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 cation 1 10 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 5 8 11 13 14 15 rings 6 2 16 17 18 27 28 rings 6 20 26 29 31 32 33 rings 6 8 14 16 18 19 21 rings 6 9 11 12 15 20 26 rings 36 1 0 1 0 0 0 0 1 3