56667772 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 17 17 17 16 8 8 8 7 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 21 21 22 22 23 24 24 25 25 26 27 27 28 19 20 26 19 20 15 29 45 29 9 15 33 10 14 30 17 18 12 13 19 15 20 16 31 32 34 35 36 24 25 21 37 22 38 23 39 23 40 29 26 41 27 42 28 28 43 44 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 9 8 10 14 30 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 -5.3586 -3.2922 -0.1227 -4.8224 -1.6911 5.8945 5.7549 -0.6102 0.5892 1.8145 -3.3349 -2.822 -2.759 0.6814 -1.6564 -1.4561 2.2269 2.5478 -4.423 -3.5378 3.3727 3.6936 4.106 -1.3957 -0.3189 -0.1983 0.8785 0.9389 5.3003 0.4737 -3.459 -2.6126 -0.6714 0.724 1.5725 -0.1983 1.6666 2.2391 3.6765 4.2337 -2.2791 -0.3498 1.7642 1.8794 6.6983 2.0363 -3.207 4.1153 -0.6758 -1.8105 0.9018 0.7502 -1.9965 -2.6408 -1.8306 0.2888 -1.0101 1.2001 -4.0715 -1.635 1.8575 -1.5897 -1.3139 0.5975 -1.6447 -0.8322 -0.5564 -0.3154 2.5985 1.7197 3.2018 2.3231 3.0641 0.4754 -2.7506 2.0011 0.6436 -1.8061 -4.0859 -4.5827 -4.6537 -1.9792 -1.4903 -0.6545 -0.172 2.7182 1.1438 2.2149 3.5271 1.4341 -0.4124 -1.5592 -2.0331 -1.4752 1.9934 0.6113 -1.6524 -0.0486 0.4589 0.2002 0.3842 0.1017 1.4057 -0.0919 0.7783 0.9878 -1.1105 1.2683 -0.4021 -0.8895 -1.3528 1.0258 -0.2847 -0.1924 1.7839 -0.5766 1.3996 0.2194 -0.537 1.5447 1.6739 2.3405 -1.0451 -1.1867 0.2883 0.2047 -1.9561 2.2952 -2.3811 1.8865 -0.8137 2.7048 2.0187 -0.068 0.4302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360AE7C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18260535702731965136 10498660 4 18341054034038997330 10670039 82 18337121086058782430 10871710 139 18410581664605762885 11513181 2 17557421291333750852 12422481 6 17909526692022211880 12553582 1 18336837402667281641 12788726 201 18338235947140616664 13402501 40 18342453764234159336 13761468 95 15601784331614948406 14790565 3 17550108061609706593 14840074 17 18336561412453731745 14931854 50 18413385419525598263 15210252 30 18260832579044453468 161222 10 18127718004656589412 17357779 13 18201717379395022618 17492 54 18334012795833978240 19319366 153 17969776385665222859 20642791 178 18262248823315112789 20715895 44 17391340819956764421 20775438 99 16835130198024430047 20905425 154 17767685323371032015 21304303 64 18186807963447995797 21403212 168 10809609416960510199 21857420 4 14899677429181289790 22113638 7 18337110184566569884 23559900 14 17988067993652915313 35225 105 17691132530487522957 4280585 95 18335690689670929208 463206 1 18268994348547252917 465052 167 11671485846918861191 469060 322 18334581239040073368 484989 97 18047471420463393903 6036956 94 18115040696056517396 9981440 41 18334297556524753962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.68 10.27 4.84 1.72 6.21 0.85 -0.08 0.34 -3.54 -1.43 -1.29 0.02 0.46 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 2 39 100 156 81 54 180 74 86 44 119 110 70 96 175 95 60 112 129 141 178 50 65 149 107 40 22 48 27 108 49 176 168 161 82 113 21 97 132 71 83 91 29 56 120 158 66 57 76 111 116 146 17 5 179 33 31 15 135 36 38 160 163 45 11 171 103 151 9 128 144 68 52 117 79 26 7 127 148 125 72 78 106 30 16 115 167 121 139 88 154 138 77 130 84 134 64 24 102 157 164 10 152 114 35 18 131 153 41 20 3 53 174 122 155 90 58 181 28 162 13 173 165 123 98 23 177 137 87 92 133 69 124 182 34 101 172 63 19 6 99 147 59 150 105 43 143 159 47 145 37 169 89 109 62 14 94 118 73 166 55 142 126 85 170 1 25 32 46 12 67 42 51 136 4 183 80 93 61 8 75 140 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.12 10 -0.14 11 -0.18 12 -0.09 13 0.32 15 0.72 16 -0.14 17 -0.15 18 -0.15 19 0.16 2 -0.12 20 0.16 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.63 3 -0.18 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 29 anion 5 4 11 12 19 20 rings 6 10 17 18 21 22 23 rings 6 16 24 25 26 27 28 rings 29 1 0 1 0 0 0 0 1 2