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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 69 70 71 -2.7839 4.8761 -2.5199 4.128 -1.5094 0.7346 -3.8232 3.6642 -0.3472 -2.6897 0.9514 2.1567 -0.4312 -4.0101 -1.8332 1.9806 -2.8559 -2.5145 -2.7391 3.4168 -4.795 4.8267 -4.4272 -6.1318 5.2507 4.507 -5.396 -7.1008 5.1236 5.5713 3.4607 -6.7329 4.7866 3.9916 3.2141 -0.2861 1.0175 0.9571 2.2636 -1.3077 -0.4505 -4.7925 -4.3776 -2.3565 -0.9507 1.9985 2.8158 -3.7151 -3.0899 -2.0068 -2.4257 -3.3713 -1.6189 0.6505 3.0066 5.6496 -6.4359 6.1373 4.4695 -5.1261 -8.1415 5.8872 4.6881 6.3514 5.9326 2.8549 -7.4875 4.2067 5.7151 3.3143 2.4306 -2.5144 -4.7819 -1.0965 1.9278 1.5554 4.3019 0.0917 0.9141 2.4432 2.0359 1.6308 2.5659 3.4159 1.4398 1.1098 3.5437 3.5708 1.5336 -0.1027 1.7773 -0.9329 0.058 -2.1589 -0.6793 -0.2197 -1.2107 -3.1315 -1.6518 -1.5803 1.0547 -2.0409 -2.878 -2.8495 -3.869 -3.2725 3.0023 1.0101 0.9328 3.1393 4.06 2.9125 1.4279 2.0518 1.8607 0.7665 3.019 4.2544 3.8321 3.9769 4.109 0.442 1.8152 1.9571 4.9352 0.8674 0.5812 0.2679 -0.8665 -0.7478 -4.0922 -1.455 -0.9446 1.6908 1.6327 0.8055 -1.6593 -3.6353 -2.5705 -3.3156 -4.4197 -3.8724 -0.9139 0.4543 1.8675 1.3025 -0.058 1.1623 0.302 -0.7412 -0.0596 -0.8121 -0.0039 0.1163 1.1229 -0.2377 1.2918 1.2816 -0.8417 -2.2617 1.1759 0.3125 0.0376 -0.8057 -0.5164 0.3446 -2.251 -0.0852 -0.7632 0.0977 1.0508 -3.0223 -0.6482 -0.4563 1.7849 0.9539 -0.181 -1.0012 -0.9059 0.8428 -0.8151 1.0904 2.096 -1.0066 0.597 1.8969 1.8432 2.2461 1.2968 -1.4743 0.1466 -1.2705 -2.3011 -2.8848 -2.7307 1.9572 -1.5134 -0.3007 0.7827 -2.2569 -2.8107 -1.1946 0.3381 1.4907 -3.1357 -2.5166 -4.0253 -1.4636 -0.6482 2.6733 2.134 1.6154 -0.6338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ADF5D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.5203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18115582622244640506 10928967 22 18341063968519684650 11966995 16 18263352755029155383 12107183 9 18201171970932518849 12633046 712 18264475218138987868 12655387 17 18198354962012665673 13533116 47 17915184731112673361 1361 2 18268428116937955722 13782708 43 18336824286396283109 14347332 77 18408317770649468937 15001296 14 18198057190885587798 15274700 259 17970331643885884845 15320291 9 17903635177095839810 15347590 135 17916857062666140800 15361156 5 18114758078755116157 15776043 110 18126876904896106995 16628084 112 18260270703444681795 17909252 39 18411133632676033658 19301676 85 17762044446764260287 19315092 285 17989485234349855360 19319366 153 18336553836774532894 20764821 26 18194409892094520074 20775530 9 18272366507554059205 21585483 132 17914599795522916503 21703447 108 18130785728014001888 23569914 152 17906976666895609255 23569943 247 18335417972628687387 24893989 43 17628638849387219998 25222932 49 18342735252285319028 312425 83 17168717306402559292 354706 35 17895486924566828802 404807 14 18341338773739440507 4394409 98 17253420207029117020 439807 62 18260829280709887047 444735 86 18334011722350824882 463206 1 18338802337257113019 50009960 94 17971444391669365610 513202 73 18260550005431613161 5309563 4 18343306967903455272 613672 6 17987788597682715372 6422251 121 18335413586939316379 6697151 62 17917131871980395637 70251023 43 18336543936622136465 7970288 3 18340201895336883514 86090 222 18193273211655884018 9831232 110 18335416932982148861 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.22 16.52 5.92 1.82 8.17 0.89 -0.85 16.17 -3.22 -2.9 1.54 -2.42 -0.45 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1433.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 114 66 99 88 84 127 93 34 152 64 159 178 94 56 73 132 135 136 87 125 36 151 32 167 21 144 153 61 22 107 48 117 82 89 45 118 98 71 76 145 180 96 185 23 163 15 18 169 17 63 91 148 95 177 44 92 60 75 69 140 90 26 65 103 181 19 9 173 85 174 168 158 129 83 80 182 143 31 139 131 29 142 30 160 164 119 154 14 16 109 165 97 138 50 150 10 67 27 137 116 128 172 43 40 58 24 175 149 33 13 12 81 38 59 155 62 162 133 104 161 4 68 53 78 184 20 46 166 57 28 112 146 52 124 49 3 147 2 126 121 7 110 105 130 100 101 11 42 186 179 74 5 122 47 79 156 35 51 6 70 111 106 115 54 123 41 176 134 39 102 37 86 157 113 183 171 120 8 141 77 108 170 25 55 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.18 10 0.27 12 0.06 13 0.27 14 0.3 15 0.33 16 0.27 19 0.57 2 -0.34 20 0.57 21 0.12 22 0.44 23 0.18 24 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.29 3 -0.57 31 -0.15 32 -0.15 33 0.14 34 0.48 35 -0.29 4 -0.57 5 -0.81 54 0.36 55 0.37 57 0.15 6 -0.9 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.48 71 0.15 8 -0.73 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 10 17 18 hydrophobe 6 21 23 24 27 28 32 rings 6 26 29 31 33 34 35 rings 6 5 7 10 14 15 19 rings 6 6 9 11 12 13 16 rings 35 4 3 1 0 0 0 0 1 4