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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -2.0568 3.8503 3.3587 3.8251 -5.9141 -3.3417 2.768 -1.7155 -4.1312 2.0826 0.6411 1.8436 0.504 2.3369 5.0144 -0.4813 -0.7312 3.6442 -1.807 4.6798 6.4306 4.8867 -0.4484 -3.162 -5.5113 -3.9209 -1.1452 0.2798 -6.0519 -4.5387 -1.1139 0.3109 -0.3856 2.4572 1.7766 2.1022 2.2447 1.5648 -0.8461 4.5237 3.6034 5.3995 3.6914 4.7434 7.1756 6.6886 6.5357 5.7644 4.9065 4.0495 -6.0904 -5.5874 -2.8635 -4.4107 -1.711 0.8215 4.6518 -5.53 -7.1157 -4.4897 -4.0033 0.8762 -0.3509 5.2202 -1.2158 -2.1249 2.7941 -1.6388 -2.3374 -0.9989 0.2013 -1.4027 0.2995 -0.0622 -2.0894 -1.4421 1.2204 -2.1444 0.7244 -2.0243 1.9749 -1.154 -3.6369 -1.8882 -1.6457 2.1662 -1.683 -1.8375 -0.6223 2.8704 2.8567 -2.5108 -1.3398 4.2649 4.2511 4.9553 0.7388 -2.8691 -2.5409 0.7295 1.9912 -3.099 1.3376 2.6308 -4.2142 -3.8905 -4.0171 -2.4359 -0.8234 -2.2059 -1.9895 -0.5519 -2.05 -0.9335 -2.5095 -0.4471 0.3452 2.3334 2.3288 3.2893 -3.4529 -2.7361 -0.7015 -2.2697 4.7887 6.0417 1.6519 1.0794 2.1643 1.8017 1.976 -2.1833 -0.169 -0.8732 -0.1926 -0.3893 -0.5737 -0.5443 -0.6624 0.8051 0.0514 -0.6883 -0.8569 0.6551 -0.9518 0.13 0.5758 -1.3913 -0.674 -1.1573 -0.4021 1.0328 0.308 -1.6431 0.8508 2.2272 0.3212 -1.6301 -0.6478 -1.3218 0.222 -1.5057 1.7827 0.8801 -0.9302 0.5533 -0.2217 -0.4635 -0.2566 1.1562 -0.0122 0.5295 1.62 -1.9574 -1.4766 -1.962 -0.6246 -1.2621 1.2369 0.8742 1.0672 -2.4242 1.6719 1.0567 0.728 3.1149 2.4534 -2.3858 -0.652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB71D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 116.2403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18272363187534114509 10074138 170 17974273331907814153 10794284 68 17976861672294758788 1100329 8 16969414120313316902 11991303 11 17684942297081804196 12160290 23 17977640049175309565 12166972 35 18200587125103907599 12422481 6 18059298664773079435 12788726 201 18188483571612947370 13135754 10 18265900146495291636 13140716 1 18338227172595861589 13690498 29 18340212873990892742 13692114 37 17982167825923376889 14713325 29 18121778331437937374 14739800 52 16557614425551617554 14790565 3 17689150532046365300 14955137 171 18194692689731240801 15081414 286 18266171914830199732 15238133 3 16271935921314563242 1813 80 18339092552655652431 19319366 153 17689737663108424149 20101258 96 18337112259347035932 20739085 24 18341058509363180455 21120745 212 18263656090708601684 21344244 78 18342178916555172737 21796203 349 18046941348294265267 22033318 11 18124913173066196337 22121540 332 13326037468303764448 22223350 30 17908407075456564282 23559900 14 16951131819572373007 23845131 108 17619913855496124433 27425 322 8358257055816867499 3380486 145 18195499679700015325 350125 39 18341326691933197988 3552219 110 17896058610282705366 469060 322 18263943054426306058 508180 173 18049968244271511957 5912855 24 18044657490876285554 6058803 2 17769939309951267151 6697151 62 18264466530232348935 70251023 43 18408882923926758274 79837 15 17763460612965612521 86090 222 17023747952273614035 9777508 108 17981328885233484433 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 650.5 11.86 6.66 1.83 1.87 10.61 0.42 -15.81 5.29 -3.93 0.47 -0.97 0.14 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1364.477 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 37 28 33 13 35 17 40 36 2 25 6 16 39 8 22 3 26 5 20 27 41 31 12 29 32 7 34 14 4 24 10 15 11 19 23 30 21 38 9 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 0.37 24 0.54 25 0.3 26 0.3 27 -0.15 28 -0.15 29 0.28 3 -0.5 30 0.28 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.56 55 0.15 56 0.15 57 0.4 6 -0.57 62 0.15 63 0.15 7 -0.6 8 -0.62 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 15 20 21 22 hydrophobe 5 7 10 11 12 13 rings 6 23 27 28 31 32 33 rings 6 5 9 25 26 29 30 rings 6 8 11 13 16 17 19 rings 33 2 1 1 0 0 0 0 1 1