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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 -3.0078 -2.5132 3.4366 8.1904 -1.2156 1.7645 -4.3856 -6.9341 -0.3226 -0.0445 -1.4288 -2.2419 0.9982 1.208 -2.2416 -3.039 -1.7043 1.7659 2.9242 3.5521 2.9674 -5.3672 4.7674 -5.9564 -7.8082 -6.3083 -7.4628 -8.4502 5.9208 4.7646 7.0711 5.9149 7.0681 8.1179 -0.6861 0.1496 -0.9984 -2.8645 1.5575 0.8967 -2.9134 -1.581 -2.544 -0.92 -2.0328 1.3447 3.37 -4.7202 -3.5148 -4.8834 -6.1469 -6.4476 -5.168 -5.5223 -5.881 -8.5589 -7.2363 -8.6397 -9.4074 -7.942 -7.1243 5.9452 3.8726 7.9668 5.843 7.9349 7.3863 9.0975 -0.7264 0.3666 -0.8474 2.7657 -2.1323 -1.7258 -1.0166 1.6609 -2.7539 -2.7596 -1.71 -1.9389 -2.3963 -1.9296 -1.8967 -0.7309 -2.8964 -1.3947 -1.0006 -0.3945 -0.6072 -0.0259 0.4326 0.6613 2.0636 2.9001 3.8912 3.3396 0.0591 1.59 0.843 2.374 2.0005 3.9357 -3.7323 -3.7868 -0.6976 -2.8369 -3.2933 -1.7507 -2.7589 -2.0328 -2.3839 -2.9944 -3.9022 -1.5304 -0.1841 -1.9605 -0.8678 0.6936 -0.5459 -0.1108 1.0893 3.2423 2.8107 1.3019 2.2823 4.0546 3.1218 3.9458 4.898 -0.8423 1.8988 0.5465 3.2604 3.6849 4.6518 4.4227 -2.6336 0.675 -1.9357 0.0485 1.1712 -0.5996 0.6564 0.2155 -0.9751 0.5405 -1.1348 0.1366 -1.6431 0.6455 -2.4091 0.5093 2.3137 1.7368 -0.8284 0.4052 1.5998 1.035 0.3105 -0.188 -0.8858 0.6761 0.6622 -0.3617 1.0005 -0.468 0.9123 -0.5564 0.1338 -0.765 -1.315 0.875 -1.1376 0.0293 -1.9324 -2.521 -2.3458 -3.2714 2.795 3.0723 2.0281 2.7258 2.5159 0.4885 -3.4512 1.7042 1.6027 -0.7959 -0.8211 -0.0094 1.6795 -1.1186 -1.7968 -1.1687 0.1265 1.6468 0.3971 1.6082 -1.0079 1.4512 -1.1774 -1.8154 -0.3756 -0.7188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18271514403819228904 10533779 1 18410847763600723385 10740516 88 10087630542546714397 11135609 201 18260821584328881389 11421887 103 18188479182484341261 12522641 68 18202282528309280183 12895837 130 18342737467955732477 12975358 362 18191613945921849121 13248334 5 18122624946691783299 13782708 43 9654760481681841784 13947930 73 11602833405726735665 14359421 15 12175626153054831101 14394314 77 18260547856962314372 14428016 167 8934991560883154457 14705955 166 16226319340283957709 14931854 50 16845575292320531249 15131766 46 18340195375449751994 15198563 99 17769924998946521135 15238133 3 18040444299562220958 15347591 1 18411700984787316711 15350500 55 18410012134741734957 15510800 12 10087629395351999069 15803439 3 16630807711984789599 16120349 189 18342739623955585519 16994733 274 18343292657362289459 19438510 23 18334575745808433795 2026 5 10880004553164121276 20691028 202 18336543940816961088 21033648 29 18114193995241409435 21298829 104 18409168805292254349 21756936 100 18264767830213816186 22122407 14 18188217618478966688 22393880 68 15769493248669835278 22899556 105 12607408758859946309 23559900 14 14332848283459368682 24180151 46 15719390578134614769 24771293 8 18334014999817118965 25025965 108 11958637512297246156 270888 7 18410575084837269331 2748736 6 18410572864719206193 2838139 119 18271519900764670858 3862424 121 12175036888200412909 3918712 181 18262796238894628833 392239 28 14418417736259903194 393628 194 18408886273891012325 406291 66 9079113358470534577 4169191 19 18338232670914188169 44802255 64 17846223314188956911 474113 269 11314607463025758673 5104073 3 15286452428900290674 5372103 7 18411982434357668425 5718773 13 9295289434649635025 58260988 647 9943508736188953879 6201320 82 18341629100148726913 6327066 14 18342176673922919182 636775 8 8358271362816952792 6698420 124 18113335341126720482 70251023 43 10951759785577812427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 24.28 4.68 1.82 6.39 3.35 0.52 41.97 -0.57 2.2 0.17 0.5 -1.43 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1414.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 34 18 30 12 32 28 37 31 36 11 6 10 29 8 23 5 22 21 16 9 33 35 7 14 26 15 2 20 25 17 19 3 24 13 4 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.36 46 0.15 47 0.15 48 0.37 49 0.4 5 -0.81 6 -0.47 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 5 8 25 26 27 28 rings 6 23 29 30 31 32 33 rings 6 6 14 18 19 20 21 rings 34 4 4 0 0 0 0 0 1 2