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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 1.2628 2.5583 4.7315 -3.1692 -4.755 2.2106 -1.1055 1.0081 1.0769 1.8261 2.9273 -0.471 -0.26 3.0773 3.9528 2.3598 3.5354 3.0872 4.9345 -0.6586 -2.4062 3.9411 5.7851 4.9214 -2.854 -1.9913 -4.198 3.0042 -5.093 -4.5701 -6.3602 -5.8373 -6.7325 -5.7386 1.4702 1.1678 1.1901 3.7018 -0.8917 -0.7106 2.4637 3.6912 4.5927 2.9387 2.9976 2.4396 2.4205 5.5931 4.3826 -0.012 4.498 3.2924 6.4276 6.4482 5.562 4.3649 -2.2547 1.6276 2.1654 3.3155 3.8237 -3.8847 -7.1096 -6.1267 -7.7188 -5.9776 -6.6297 -5.3009 -4.8369 -0.7101 -1.2014 -2.2321 1.8444 -0.2954 -1.3753 -2.2833 -0.7556 -2.5261 -1.4796 -2.6263 -0.3008 0.6258 1.4316 -3.9491 -1.1237 2.2751 2.3178 0.9383 -1.2764 3.131 3.1737 4.004 0.1239 1.1427 0.3772 -0.3364 1.2242 -0.2454 1.4486 -0.021 0.8261 2.6906 -2.807 -0.5262 -2.3399 -1.8227 -2.907 -3.4139 1.337 0.0935 0.7787 -4.2262 -4.0619 2.938 1.6576 1.6956 2.9737 1.7991 2.4817 3.7647 3.8369 2.5256 4.5523 4.7523 2.1663 -5.7359 0.129 -1.2276 0.3857 -0.9041 2.0917 -0.5046 1.0003 3.5443 2.1283 3.0996 -0.1013 -1.9037 -1.2935 0.2772 1.3297 0.765 0.8775 1.3905 1.5807 0.1214 0.2704 1.2756 1.0571 1.4915 0.5336 0.0222 -1.0475 -0.4122 1.3122 0.75 0.4066 -1.3449 0.3766 -0.5679 0.0572 0.2358 -0.4901 -3.2112 0.1633 -1.6816 -0.3748 -2.2196 -1.5663 1.9205 2.2372 2.6502 -0.7556 0.968 2.2481 0.5567 2.0616 2.2297 -0.057 0.9095 -0.8603 0.1769 -1.0188 1.9301 1.9977 0.8721 -2.0309 -1.9602 0.9667 -0.2096 -1.2677 0.0097 -0.015 -0.1665 -3.7354 -3.7638 -3.1537 -2.2097 0.0733 -3.1481 -1.9865 1.2772 2.22 2.8373 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396675000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.8961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.294 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14273728530585388985 10675989 125 18410013191472514632 10721379 63 18129954355968828170 10930396 42 18269254805183450746 11135609 187 18337378427488182105 11331351 85 17411902773970043426 11578080 2 18117007766093160710 12107698 1 18200311014119181324 12422481 6 16371274610571360180 13782708 43 13901320704575029725 14068700 675 17914045409575468706 14117953 113 18260540143812733836 14294032 229 18050292762408818043 15082195 135 18409443691736340191 15163728 17 18336837506031177280 15183329 4 17488735654940312095 15439362 3 18412267272799992000 17980427 23 17314500620830779486 19309040 13 18343027709198415493 20715895 44 18261666060635408904 21033648 144 18186794794951074645 21033648 29 17023179380545202197 21304303 282 17978499056079158798 22149856 69 18336844047962630683 23522609 53 17917722262838197745 23559900 14 18410013217579941378 25223398 141 18042985322595600778 3004659 81 17560795477169818719 3472631 163 18188766266312643596 3610482 184 17632304454462616777 376196 1 18187929516668755970 394071 54 18187365424269961829 44317340 157 18335986368489057327 44802255 64 17407139003300978404 513532 50 18412826872161672548 6034566 193 18042698380093509889 6036956 94 17034166017803899821 6058803 2 18057029230588399275 9981440 41 18190461756466654610 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 660.4 14.91 4.59 2.05 16.74 1.77 -1.15 -14.74 -4.11 -6.44 0.55 0.24 -0.21 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1428.511 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 11 9 3 22 14 6 16 23 20 12 7 17 24 19 15 1 8 4 10 21 13 18 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.27 16 0.28 17 0.66 2 -0.43 20 -0.15 21 0.62 25 -0.01 26 -0.15 27 0.03 28 0.28 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 5 -0.36 50 0.15 57 0.15 58 0.4 6 -0.81 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.47 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 8 9 10 11 rings 5 7 8 9 12 13 rings 6 15 18 19 22 23 24 rings 6 27 29 30 31 32 33 rings 6 7 13 20 21 25 26 rings 34 4 4 0 0 0 0 0 1 1