51741196 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 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 29 30 30 31 31 32 33 33 33 10 17 29 13 25 33 7 9 13 10 14 38 8 10 34 11 12 17 35 36 15 20 19 37 21 16 39 40 18 41 22 42 43 24 19 23 44 45 46 47 25 26 27 48 49 51 52 53 28 50 30 31 54 55 56 57 29 58 59 32 60 32 61 62 63 64 65 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 8 10 34 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 53 54 55 56 57 58 59 60 61 62 63 64 65 -1.019 3.5016 -0.8718 -3.3847 0.0408 -1.8227 -0.0679 1.2811 1.1721 -0.9943 2.0412 1.7643 -0.8904 -2.8179 3.2844 -2.2694 2.372 3.7676 3.0076 1.5441 -2.0003 -1.71 5.0957 2.5894 -3.2048 -1.8352 -1.1166 3.9392 4.4505 -4.2443 -2.8746 -4.0793 -4.6485 -0.5443 0.8656 1.3872 1.2181 -1.7268 -3.6411 -3.2063 3.8798 -3.0679 -1.4773 3.373 0.685 1.2675 2.3139 -0.9273 -2.5058 1.869 5.5468 5.7958 4.9869 -0.9037 -0.2921 -0.7279 -1.8726 4.4726 5.4181 -5.2073 -2.7463 -4.888 -5.4596 -4.8393 -4.6096 -1.0191 1.1418 3.2949 1.0786 1.1604 -1.7601 -0.0867 -0.7242 1.2833 -1.0002 -0.3973 -1.6514 2.2038 -2.6688 -0.9972 -4.0771 1.8973 -1.9243 -2.2514 0.5912 1.9778 -4.6833 -2.5678 3.1069 1.4249 2.3232 -6.0617 3.0938 1.8771 1.2173 2.1155 1.5626 0.5203 0.074 1.9873 0.3568 -1.9391 -1.6818 -2.6796 -2.2893 -0.7475 -4.7182 -4.0501 -2.9728 0.1864 1.5371 0.8292 -4.0414 -4.7586 3.9014 -2.8745 -1.8734 -3.4515 2.7598 -6.011 -6.4796 -6.7497 3.8729 1.407 0.7939 2.3852 1.4017 1.243 -0.4231 0.2884 2.0577 0.9939 1.142 1.3746 0.7513 0.0068 0.035 -0.2033 1.6735 0.8286 -1.3262 0.7202 0.5736 0.5048 -1.5258 0.7094 1.0121 -0.6024 0.5206 -2.3295 -0.3659 -0.5796 -0.8166 0.3942 0.0687 -1.7072 -0.333 -0.0313 0.3573 -0.8379 -2.614 -2.1794 1.7279 -0.9347 2.4591 2.2084 1.6117 -1.0013 -0.2172 1.4556 -2.4008 1.1015 1.4683 1.2466 -2.8742 -1.8575 -3.0722 -0.9993 -1.3297 0.2638 0.1332 -1.2936 -1.4531 -2.0572 0.3854 -1.2669 0.0586 -0.5562 0.2599 -0.5746 -3.6581 -2.8863 1.5884 1.2064 2.7974 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315820C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10930396 42 17619674514760421154 11285246 1 18117282655798745655 11445158 3 17696147694958973405 11578080 2 18339347583450318140 13140716 1 18336815446831524179 13149001 5 18337675320806134988 13583140 156 17560248040559260257 13911987 19 18196086874685709086 144659 178 16897642390967002686 17349148 13 17823422772060572336 20691752 17 18058719191921929555 20764821 26 18408040697518565794 20775438 99 17973199220511152111 21033648 29 18199479924714791900 21344244 181 18335996319812790231 22182313 1 18131634504162559805 23559900 14 18408887369402175010 3380486 145 18195794190166044505 469060 322 17841987798098863989 6669772 16 18266479717887739330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.69 8.32 6.02 1.95 2.13 9.22 0.74 -1.82 1.1 -1.62 0.31 -1.19 -1.01 2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.3 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 141 74 136 72 6 129 33 134 82 87 57 47 107 10 121 66 93 17 108 101 42 96 5 13 37 116 31 15 14 128 9 69 62 138 11 3 29 137 100 44 46 79 131 144 63 35 39 50 83 80 85 91 65 77 103 90 140 112 114 111 109 143 113 71 55 45 126 133 104 4 88 142 64 92 40 41 56 16 38 124 22 89 110 97 75 130 123 98 8 73 81 36 58 43 34 59 117 120 119 68 51 139 127 125 53 94 105 49 67 60 122 95 70 102 25 2 52 23 24 115 30 32 26 28 118 12 27 84 99 86 135 20 78 21 48 106 7 132 61 18 76 54 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 0.08 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 50 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 17 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 18 19 rings 33 1 1 0 0 0 0 0 1 2