55931717 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 66 67 68 16 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 33 33 33 16 26 15 20 23 33 17 10 13 14 17 18 52 16 27 9 11 34 35 12 36 37 15 38 39 16 40 41 17 42 43 21 44 45 22 46 47 48 49 19 50 51 24 25 23 28 53 54 55 56 57 58 24 59 28 60 27 29 30 61 31 62 32 63 32 64 65 66 67 68 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 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 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 66 67 68 1.7045 -2.3286 -1.6597 4.7503 -4.9763 3.2825 2.9523 4.8644 5.0346 -4.6924 4.4682 5.4979 -5.9585 -5.4595 -3.3593 3.123 4.5002 2.1655 0.9708 -1.248 -7.289 -5.6937 -0.9129 0.1965 0.6357 0.7493 1.5959 -0.4737 -0.6487 1.0205 -1.1924 -0.3705 -1.249 4.1183 5.8117 4.0986 5.7829 -4.6073 -5.4744 4.4709 5.2286 6.4496 5.6749 -6.0928 -5.5776 -6.3477 -4.684 -3.3663 -3.1583 2.4528 1.9121 3.174 -7.9606 -7.8009 -7.2176 -5.8205 -6.6005 -4.8415 0.5065 1.2334 -0.7172 -1.2967 1.6531 -2.2722 -0.8114 -1.9547 -0.2579 -1.3126 -1.4925 0.4408 0.1318 3.3434 0.3409 2.2363 -2.9028 -0.2314 -0.0677 0.5453 -1.656 1.338 -0.7307 1.5791 1.253 -2.0867 2.4264 3.1279 2.4136 1.0849 -0.3698 1.3962 0.9304 1.595 2.568 -2.3949 -3.0894 1.9037 -2.482 -3.8991 -3.2901 -3.9902 0.0286 0.4803 0.0171 -0.3123 -0.7867 -0.4256 1.1166 -1.7327 -2.3612 1.5695 1.3861 -0.9915 -1.6522 2.0025 2.3489 2.2578 1.3641 3.9689 3.5555 1.4804 -1.2328 0.4565 -0.1508 2.3762 0.8238 0.9089 1.5132 3.1987 2.0258 -1.9618 -4.4503 -3.3746 -4.6143 -0.6446 -0.4295 0.9929 1.7203 1.2518 -1.4282 0.334 0.2157 -1.0808 -0.0422 1.0944 -0.4215 1.6283 1.5004 -0.803 0.0341 -0.4002 1.8111 0.9716 -0.4439 -0.8792 -0.3165 0.7296 0.6727 -1.8901 -0.6155 -1.1386 1.0287 0.6041 -0.2652 1.5518 0.5048 -1.2685 -0.4969 -1.373 -2.7901 1.4668 1.5889 -0.9345 -0.7771 2.1346 2.1427 2.5949 1.1422 -0.3109 -1.8841 -1.0209 0.4936 0.0819 -0.3147 1.3725 2.8833 -0.2383 -1.8565 -1.7503 0.5865 0.172 1.7416 -2.3639 -2.107 -2.3768 -2.175 1.6813 2.6036 1.2009 -1.9584 -0.5876 -2.1455 -3.288 -2.8789 -3.3056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0355734500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.4524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18272661138442755038 12156800 1 17031966840593682238 12355185 1 17275100682490765121 12422481 6 17894629279183501318 12788726 201 17330857110440423316 13165054 235 18270384066920577823 1361 2 18410581669080273618 14114206 34 16317278986569864916 14117953 113 18266733593953381878 14725015 67 15309550573913250800 14790565 3 18412826910262392203 14840074 17 18261399952824446716 15001296 14 18337391659754491368 15297060 5 18060127774403871762 20737093 15 18196624399603720935 20775438 99 17182465440360130693 25019877 29 17417233339628322022 3298306 158 18187655746557061528 38695281 34 18410578417779331145 46194498 28 18261949640857900373 6287921 2 17912375229721645522 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 650.42 12.9 4.92 1.91 13.75 3.01 -0.35 -5.18 1.18 -4.66 -1.29 0.9 -0.04 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1338.107 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376.5 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 77 11 86 103 33 55 150 143 52 32 20 109 2 163 92 165 97 129 30 70 42 93 22 135 36 117 24 127 29 134 85 60 10 26 159 4 141 156 169 84 89 23 136 131 72 119 88 37 28 38 58 96 139 83 87 35 41 34 104 57 78 151 67 7 44 155 6 79 3 71 76 124 51 147 154 166 31 69 61 100 110 65 121 56 40 146 116 95 153 75 122 137 80 126 50 115 162 15 63 47 53 81 161 94 107 39 142 49 148 168 118 114 73 125 113 54 74 98 5 112 145 48 111 108 62 120 158 133 123 43 152 90 46 130 66 167 27 9 105 160 45 164 19 25 14 144 102 68 101 18 8 91 149 82 157 138 106 128 21 140 59 132 12 13 64 17 16 99 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.08 10 0.27 11 0.18 12 0.06 13 0.27 14 0.27 15 0.28 16 0.2 17 0.57 18 0.44 19 -0.14 2 -0.36 20 0.08 23 0.08 24 -0.15 25 -0.15 26 0.04 27 0.23 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.57 5 -0.81 52 0.37 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 4 8 9 11 12 hydrophobe 5 1 7 16 26 27 rings 6 19 20 23 24 25 28 rings 6 26 27 29 30 31 32 rings 33 0 0 0 0 0 0 0 1 4