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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 -1.2662 1.8833 -7.2969 6.5047 0.3569 0.6744 -2.9565 2.9188 6.2748 -0.6425 -0.9498 -0.2432 1.2498 0.5397 -1.8446 0.1376 0.7925 1.3347 2.3539 2.1926 -1.7258 -0.4826 -3.2156 -3.8838 -0.4669 1.8477 -3.9626 -5.2511 -5.3303 -5.9645 4.2997 5.3211 4.9508 -7.8883 5.3871 4.3509 0.1388 -1.1336 -1.8937 -1.0928 0.2345 1.4802 0.3565 -0.2021 1.0675 1.7674 0.9164 1.101 2.3517 2.9327 1.815 2.0805 3.2055 -0.4334 -3.1537 -0.8506 0.549 -3.4934 -5.6831 -5.895 2.7159 -1.2384 -7.4656 -7.834 -8.9504 5.5238 6.2221 4.468 3.9732 5.0845 3.525 4.5071 2.9529 0.0368 1.205 -3.4061 1.5351 2.1571 1.0491 2.4736 -0.6111 -1.5872 -1.4337 -5.5147 0.3222 0.2688 -2.6473 -2.5263 -4.4718 -5.6208 -6.6814 1.6391 2.4608 -0.0577 1.1457 3.3717 1.9286 -1.2542 1.2117 -1.204 0.013 1.3628 0.5531 2.5447 1.3151 -0.812 3.7742 -0.7723 -1.9181 -2.114 -1.0318 -5.7335 -0.226 0.6948 -3.3233 -2.1841 -2.076 -3.1009 -4.9856 -4.0732 -6.7249 -7.6468 -5.8713 -4.9568 3.0806 3.1359 2.8708 3.7239 -2.2208 2.1885 -2.1316 0.0576 5.0753 1.8067 1.9461 1.1477 -1.535 -0.9195 -1.0693 4.4095 4.358 3.5466 -1.1702 1.1579 0.8653 0.6414 -0.743 -0.2163 0.1469 0.3295 0.1231 -0.6158 -1.7809 0.635 0.1047 -1.0631 -0.2927 -1.9799 0.3476 -0.9621 1.1154 0.0662 -0.1388 -0.2184 -0.0199 0.232 -1.4445 0.4713 0.0572 0.5269 0.3523 0.5792 0.351 0.7726 -0.0421 1.0877 1.3124 -0.5875 1.4232 1.0588 -1.6076 -2.7171 0.4154 -1.1245 -2.0802 -2.7745 -2.3326 0.1259 1.2731 -1.9041 -1.0744 -0.7235 0.3799 2.1332 1.0333 0.6861 0.3046 -2.3401 -1.6537 -0.0992 0.7058 0.4062 0.4154 -1.9587 1.9706 0.194 1.2949 0.5024 2.0119 1.8481 0.2196 -1.1545 -1.2689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123472683848133425 102385 1 18050005485073897013 10290309 65 18339348675152421164 11014199 57 17257086499109253914 11115154 58 16549148327862985575 11135926 11 18410568492695401509 11297750 10 17828208692804833901 11445158 3 17677614340167395861 11488393 25 18194677073219330291 11534866 41 17968392212384913803 11578080 2 16880174634451033989 13140716 1 18196940092316215929 13540713 4 17971190327711832325 14028597 1 17775294824219084009 14444916 359 18410860954320125190 14725015 67 18340497660445378390 14790565 3 18339360867868437128 14866123 147 18197773521386447166 14910700 183 18410857685016296640 150020 26 17909518711561077370 15420108 30 17988920072631097311 15775530 1 18049156666455395085 15815584 197 18268175148081571295 15927050 60 18343021133298186399 16090146 7 18124906643993874888 16728300 4 17971170561918512258 20028762 73 18200310073479392447 21033648 29 18057598970147060105 21583282 1 17170968233837048900 21703447 108 18046344137371035635 21792938 169 18408881859355332007 22311459 1 18411420627208608017 22956985 138 18120096078727015982 23516275 137 18263663813123123730 23559900 14 17904756679282536435 249999 5 18341052908699796755 3178227 256 18269567172989249473 3383291 50 18267579298773458898 3411729 13 18271812285232723831 3418910 222 17690565187738696914 4093350 32 16845304791433615669 4461854 278 18049741890436670643 5104073 3 18126865815702043985 5171179 24 17977389334707101187 5265222 85 18197223757162011532 5385378 56 18341901757920406427 5776283 40 18339377305784770806 6679774 75 18190465046000139762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.48 14.14 7.76 1.24 11.58 13.74 -0.36 -9.61 7.13 -10.84 -0.79 -0.08 0.3 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1498.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 36 64 53 12 32 25 41 40 66 51 44 50 21 27 37 47 26 57 24 42 35 68 15 18 55 60 23 45 56 54 62 38 39 28 11 16 31 59 61 48 49 6 17 8 65 4 19 29 33 58 30 3 43 46 22 20 9 34 2 52 7 5 63 13 67 10 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.18 13 -0.19 14 0.3 15 -0.18 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.02 41 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 53 0.1 55 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.4 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 31 32 33 rings 5 7 15 21 23 24 rings 6 23 24 27 28 29 30 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings 36 1 1 0 0 0 0 0 1 2