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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 -9.5098 -1.9434 -8.128 4.5163 7.2782 -6.6902 4.9298 5.5421 6.2505 6.8825 3.2274 2.0584 0.6957 8.6308 -0.44 9.5869 9.0231 -1.8081 10.9354 10.3716 -3.0205 11.3276 -4.2889 -2.8847 -5.4214 -4.0172 -5.2856 -9.0967 -7.9352 -10.3343 -10.0648 -10.3875 5.0425 4.1832 5.2417 5.6673 6.5571 6.0972 6.8079 7.6248 3.0747 3.1954 2.0721 2.1662 0.6747 0.5494 -0.3058 -0.4021 9.3002 8.3081 11.6797 10.6779 12.3775 -4.4055 -1.9191 -3.9106 -8.7658 -6.1119 -6.7028 -11.167 -10.6737 -9.3071 -10.9825 -9.7271 -10.6336 -9.7601 -11.3218 -1.3981 -1.7948 1.6689 -0.7925 -0.1566 -0.0753 0.179 -1.8332 0.851 -1.2281 -1.3879 -0.4609 -1.0511 0.1978 -0.0836 -0.7527 1.5013 -0.6667 -0.3997 1.8543 0.1629 0.9038 -0.3441 1.4456 0.4315 2.2213 1.7142 -0.3442 0.5496 0.4602 1.328 -2.7003 -0.3095 0.9711 -2.5569 -2.3859 1.4965 1.4843 -0.8188 -2.0338 -2.3078 -1.6835 -0.238 0.497 -1.2823 -1.9993 0.8373 0.1455 -1.7696 2.2633 -1.1386 2.8682 1.1787 -1.343 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18340487772517844707 12522641 33 17989488502557041790 12559415 90 17676198044752812581 12664476 115 18410289212120483248 12741549 16 14634869751710039334 12838862 33 14923942357989292899 13553643 46 17385443194478822309 13740195 50 18408608092757968082 14251764 46 18413952784890054494 14251920 17 18341894126238638776 14344974 52 18342737455408375536 15061470 23 17967248689261546604 15065858 18 17603584106315669323 15145343 36 17845370114872455047 15219723 13 17603577501975001434 15247644 1 12895353300717209396 15347591 1 9150013166864017507 15392192 104 18411136922885505426 15461852 350 17489583485304912470 15510794 2 18410862053378507378 155225 1 18408040710857135356 15840311 113 18408046222276291540 15890870 6 18273215296408574326 16664035 7 16877943823779093460 1754911 235 18272929427685243924 17686467 74 18333169475375527809 20105231 36 14764343834043645517 21095123 145 16558747906650483393 21362267 2 18339065086741701484 21362267 313 16951114063617927912 21591340 7 18335140899765782292 21792934 111 12685095912930835806 232437 2 18413390942758854546 24893992 56 18412543245912586394 2835820 33 18409452514047455227 3092352 35 18410573977675262458 335352 9 18059851770993455885 335507 130 17346597473795350509 395649 100 18334295401316171691 4874694 18 17530967986146215802 5028188 123 16845573111569310389 5381727 24 18413389826363023062 5758199 1 18186240628960491970 59521099 67 13542457692949735858 59521270 166 9799699182201967579 6673363 416 18130791144637629433 67123 10 18410856559766565594 9663363 56 16008748009169535319 9937071 3 8862943892698945548 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.71 51.79 2.02 0.96 25.31 0.13 0.18 -4.68 7.51 -2.32 -0.31 -1.79 -0.22 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1299.349 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.7 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 2 82 13 38 32 56 42 95 83 85 80 36 87 70 4 50 26 16 40 81 75 67 78 69 89 43 17 47 27 6 21 25 29 1 9 65 64 19 71 8 73 7 54 20 61 28 35 53 55 39 15 74 93 49 72 30 24 63 23 91 92 3 31 18 94 62 48 44 59 52 10 77 34 46 90 33 11 12 5 60 66 57 37 45 14 86 79 51 41 76 88 84 22 68 58 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.46 10 0.37 11 0.27 14 0.1 15 0.06 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 0.29 29 0.57 3 -0.57 32 0.23 4 -0.81 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 58 0.15 59 0.37 6 -0.55 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 32 hydrophobe 1 4 cation 1 5 cation 1 6 donor 6 14 16 17 19 20 22 rings 6 21 23 24 25 26 27 rings 6 4 5 7 8 9 10 rings 32 1 0 1 0 0 0 0 1 6