57525868 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 9 9 9 9 9 9 8 8 8 8 7 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 2 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 25 26 27 28 28 28 29 29 29 17 22 15 20 29 16 12 13 15 14 18 17 30 31 16 19 16 32 33 21 34 20 35 21 36 23 24 26 37 27 38 26 27 28 39 40 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 4.8522 5.5151 6.5577 -5.0895 -5.0337 -3.1834 1.8637 -0.2993 -4.7689 -2.1853 -1.0018 -1.9296 -0.2219 -2.5296 -0.9497 -1.9524 1.0764 -2.2745 -3.4809 -3.8347 -3.2378 2.6994 3.0117 3.2385 4.4019 3.863 4.0898 5.3122 -4.5088 0.0147 -0.8143 0.8291 1.6333 -1.8249 -3.9335 -3.5265 2.5937 3.0445 4.0935 4.5104 -3.2362 -2.3632 -1.8968 -3.8231 -2.6935 -3.0209 2.3334 3.5382 -1.5937 1.7585 2.4373 1.4098 3.0759 0.9888 2.7363 1.7928 2.3333 0.827 -0.008 -0.6014 -0.1884 1.2632 0.8384 0.5995 -0.9141 -0.2502 -0.489 -2.0777 -2.7761 4.0869 3.1771 1.3149 2.8404 1.127 -0.3084 -0.6647 1.3517 0.9158 -0.5653 -0.9963 -0.2962 1.5817 -0.2685 -0.5315 1.3385 0.1749 -0.5038 1.5885 -0.6491 2.7911 -0.3973 -0.6516 -1.4295 0.5333 0.9536 1.6072 -1.6876 -1.8572 0.5826 -0.63 -1.8377 -0.3179 0.9736 -1.42 0.0607 1.1628 -1.2307 0.2625 0.0974 -1.0759 -2.3444 -2.014 -2.4837 -2.7966 1.5204 -2.7719 1.8353 -2.4406 2.1767 -2.095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036DC66C00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.3057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18336833000863587558 10074138 170 17701837496393101657 10928967 22 18117289055843354482 11387372 6 17841728304585576062 11607047 191 16625193394938967233 12633257 1 17632018525093097520 12824470 246 18340213006750081181 13383661 66 17969235584241066571 13944108 23 11707547006237520658 14848178 5 18410283739851606636 14856354 85 17986679156633772620 14866123 147 18339644439416929273 14950920 106 17274819172948593970 15142526 21 11383849168338851749 15163728 17 10954002759665337329 15475509 35 17765999781110528075 17780758 139 17916297230826865408 19319366 153 17692535932500629244 20775438 99 17613706442131551491 20775530 9 18337383932923897670 21315759 148 17632015227159094358 21315759 227 18341609274816409454 21475661 188 10158884371729430517 21864079 5 10231756686645564708 25222932 49 17768811210113301100 2838139 119 9655312422790025673 312425 83 11314321512107322464 345986 75 17844824770227071081 44062 13 18113891646454212317 463206 1 18261111837701689642 484985 159 18119241766486536052 508706 21 18196092132042353166 56633871 153 18338245851477171147 57527585 103 17606715523927032691 7970288 3 18408603664805207526 88748 71 18263086659801984935 9981440 41 15481257172537508301 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 524.71 12.75 4.46 1.89 10.42 1.85 -0.4 17.01 -0.63 -2.45 -0.52 -0.69 -1.12 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1149.699 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 135 134 155 43 137 70 27 122 104 98 76 77 159 91 114 68 129 118 1 138 54 45 144 59 61 120 115 23 79 7 80 126 35 139 96 49 46 94 130 151 141 89 87 81 88 31 92 147 156 66 11 133 72 157 154 60 145 101 44 53 140 143 47 105 9 146 84 128 90 50 37 164 111 85 20 158 40 132 63 15 86 36 103 26 73 127 8 28 67 136 74 112 10 65 18 99 117 14 131 109 64 93 123 100 24 32 34 149 116 48 30 83 78 52 160 95 153 150 42 75 102 58 22 41 71 13 110 142 5 12 69 163 161 121 17 113 148 82 16 165 39 33 57 6 162 119 25 29 2 62 108 4 38 107 152 51 21 55 124 97 19 56 125 106 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.34 10 -0.57 11 -0.48 12 0.12 13 0.3 14 0.09 15 0.63 16 0.48 17 0.28 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 1.16 29 1.3 3 -0.34 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.34 6 -0.34 7 -0.36 8 -0.57 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 12 14 15 16 rings 6 12 14 18 19 20 21 rings 6 22 23 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 1