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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -1.7326 2.7552 -4.0409 -5.9284 1.5421 3.7778 -0.4855 0.7906 0.9155 -0.6258 -0.2612 -1.6134 -1.6121 2.9048 3.747 3.9498 4.3246 4.7301 5.1046 5.3074 4.9473 2.7828 1.6999 0.3455 -1.6082 -2.7216 -0.1568 -2.8501 -3.6688 -3.9259 -4.8732 -4.7447 -3.0303 -5.7456 1.3193 0.746 0.6325 1.6446 -0.9746 -0.6132 -0.0375 -0.3598 -2.6264 -1.426 -2.0778 -2.2698 2.895 3.4242 3.5139 4.1741 5.5535 5.916 5.1992 5.7854 3.7145 1.618 2.0072 0.3088 -2.0907 -3.6131 -5.4762 -3.279 -2.0455 -3.0282 -6.6851 -5.4897 -4.9639 -3.4724 -2.2809 0.6575 1.1003 2.2666 -2.3686 -2.3364 2.601 2.7407 2.0231 1.8607 2.7305 2.2336 2.8003 1.9972 0.6355 2.6149 -0.1085 1.871 0.5092 -1.5644 -2.6518 -3.5037 -3.3125 -2.3306 -1.4447 -4.0321 -0.8112 -1.2225 0.0447 0.2669 -0.3668 0.3768 2.4766 2.1987 3.6894 3.7991 2.6614 2.1558 0.9436 0.8101 1.9003 2.6004 3.8114 3.0074 1.3595 3.8653 2.7436 0.1646 3.6746 2.3518 -0.0582 -1.74 -1.944 -2.7124 -3.2764 -4.5528 -4.8333 -1.0173 -1.6608 -0.193 0.9489 0.7224 -0.6802 3.002 2.5909 2.9185 -1.6178 -1.3482 2.5866 0.5947 -1.1122 0.7315 0.341 0.1035 -2.3537 0.1849 -2.7742 -0.7341 -2.1736 -1.0038 -0.0485 -0.2727 1.0608 0.6124 1.9461 1.7218 0.3733 -0.1775 0.4563 -0.1734 -0.3427 -0.0973 -1.2373 1.1387 -1.0967 1.3754 0.376 -0.86 3.5533 0.2675 0.9764 0.2451 -2.2951 -3.171 1.217 -0.0012 -2.5439 -3.8669 -0.3354 -0.7183 -2.7974 -2.2532 -0.7354 -1.9706 -1.1489 1.2488 2.8104 2.4209 -0.6795 0.9685 1.6851 1.5263 0.3704 -1.7937 1.8858 -2.0883 -1.6446 4.4533 3.2211 3.8405 0.4591 -0.7908 0.8933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CC20600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.1974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18054211401049952490 11513181 2 18060423512334139142 12422481 6 18187650176211396745 12633257 1 18339642355893554308 13122387 1 17328852211359361230 14279260 333 16806703137554225544 14725015 67 17971467399423690371 14840074 17 18333735736210170244 15001296 14 18337383941545091368 16112460 7 18267580398480408232 16120349 306 18341889735895579395 161222 619 16826440212348103777 20511986 3 17917418835428730353 20764821 26 18263624260921820342 21796203 349 17896907502253930360 21857420 4 13500176672454655980 245318 6 18339655523820126415 25265897 201 17486803979786716966 338550 245 18335421266187691940 4112364 45 17628096516242053441 463206 1 18338229496230963448 550186 83 17603853508281897984 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 671 11.95 5.31 2.4 0.4 3.3 -0.7 -4.77 -6.36 1.68 2.32 -1.35 -1.35 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1408.764 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.7 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 47 2 95 15 113 28 54 36 45 33 26 60 92 111 20 66 68 65 6 37 82 120 81 98 108 58 55 52 46 29 89 109 44 79 70 77 31 12 9 24 100 17 71 114 21 10 23 88 64 11 69 5 93 87 61 40 75 122 86 18 74 104 83 102 73 57 19 91 30 27 110 48 62 34 49 117 35 3 115 14 56 51 123 42 59 84 105 121 53 116 22 99 106 94 67 72 8 43 16 41 90 107 119 80 76 32 96 7 85 25 50 78 4 101 63 118 39 97 112 38 13 103 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 14 0.41 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 0.57 23 0.24 24 0.05 25 0.33 26 0.05 27 -0.11 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 -0.15 33 0.28 34 0.28 4 -0.36 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 55 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.57 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 24 25 27 rings 6 15 16 17 18 19 20 rings 6 26 28 29 30 31 32 rings 7 5 8 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 2