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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 4.7109 -3.7906 -0.0443 2.4175 -6.3186 -0.4905 1.8216 -3.849 -0.4875 -0.0153 -1.9429 0.3777 -0.3193 -2.559 -1.9565 1.8126 1.1436 -2.9018 -4.0852 -2.5368 0.3364 -2.8866 2.4098 -5.2486 -4.0418 1.7837 -5.2065 3.0684 2.575 2.3688 2.3413 4.4222 3.9513 3.7452 2.9679 5.0488 4.5365 -7.4803 4.3217 1.0678 -0.4293 -0.0812 0.3889 -0.8132 -0.8143 -2.1596 2.3263 2.3797 1.6772 1.1928 -4.5234 -1.889 -2.6704 -1.9886 -6.1185 -4.0188 -4.14 2.131 1.7611 1.2856 4.998 4.2009 2.4016 6.1029 5.6081 -8.2693 -7.8422 -7.3159 4.8096 1.7122 4.2236 4.3421 -3.3851 -3.0266 2.6805 -1.4838 1.176 0.2367 1.7112 0.2734 -0.4081 -0.5698 1.4508 2.8123 -0.7121 -0.8354 -0.7764 -0.1749 3.7553 3.534 -2.1829 -2.7376 -0.8999 -2.9213 3.4778 -2.2864 -3.3614 2.6047 4.2965 -4.1895 -3.127 2.5502 4.242 -4.7832 -3.7207 3.3689 -2.3172 -4.5488 1.762 2.0646 -1.3564 0.2277 -0.0523 -1.5424 3.2225 -1.2374 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18410576150343333685 10290309 65 18269259318323809240 10930396 42 17472103230524413218 1100329 8 18051415063396927213 11534866 41 17902244630664130027 11578080 2 17749931328992711197 11963148 33 18195242454536347455 12608794 3 17695927539736919801 12633046 712 18117548535902204702 12788726 201 17544493955111148790 12977781 61 17896296096241501687 140371 6 17769381513056429580 14725015 67 18268430316542031184 14910700 183 17981321510553006929 14950920 106 17469304947873890170 150020 26 18129643241491458048 15264996 154 18335146393177270622 15324884 4 16841078122185330910 15775530 1 18408602535608760141 15815584 197 18049748478414770495 16728300 4 18117532164030061344 19301679 30 18336549412873763185 19611394 137 18125718981676993226 20028762 73 17625544871052962639 21703447 108 18410014333976013063 22223350 30 18264780848507610069 22311459 1 18050572035100838553 22889206 1 18336828718080697146 22956985 138 18335137583776898626 23559900 14 18336537214602289085 4394409 98 16963227181242200564 45266715 3 18046049726486046915 6004065 56 17838880556912009509 613672 6 18127127473009307903 6679774 75 17904188575484164960 79837 15 17259061221323222931 86090 222 17982754144012562372 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 756.91 11.92 8.6 1.66 14.42 0.8 0.65 -10.35 -5.02 -9.5 -2.17 -1.42 -0.97 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1673.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 34 76 16 29 58 68 66 65 57 47 62 44 32 48 79 75 40 35 77 17 18 43 24 71 74 15 54 12 81 19 56 49 61 28 70 13 2 80 21 6 36 41 3 72 67 14 10 27 63 8 59 22 39 52 31 64 78 42 69 45 37 51 11 50 55 53 23 30 46 25 33 26 38 4 73 60 9 7 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 5 -0.36 51 0.27 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 0.03 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 33 34 37 rings 6 28 31 32 35 36 39 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 39 1 1 0 0 0 0 0 1 1