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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 3.979 -2.5506 -0.4935 1.9507 -2.7413 -1.468 0.2398 0.3824 -1.9836 -0.8598 1.0707 0.0894 1.3855 3.2805 -4.8598 2.2027 -4.5288 4.2855 -0.0092 -4.1817 3.6525 -0.5658 1.6371 -4.5242 -4.8718 -5.2642 0.258 5.6012 -2.0096 4.9604 5.9366 -0.2169 1.1002 -2.2716 -0.9881 0.9565 0.7761 -2.2309 -2.887 -1.2194 -0.5063 1.6578 -0.9587 0.4196 0.0194 -5.9434 -3.455 -0.6958 -4.575 -4.4202 2.9526 -3.4886 -5.1807 -4.6649 2.2674 -4.2225 -4.7306 -5.9124 -5.0741 -4.9254 -6.3462 -2.2626 -0.1497 6.3808 5.2118 6.9549 -2.3752 -3.9993 2.7954 -0.0287 -1.8247 3.1585 4.0295 1.7125 4.5069 5.0808 1.0247 0.3987 -1.3142 0.3361 -0.7371 -2.4539 0.7195 -0.6401 -1.5099 -1.8144 1.6789 -2.7753 -3.7256 -0.9814 0.9688 1.7601 -3.8848 -0.2733 -2.9305 2.0374 1.0605 0.9954 2.0722 2.4317 3.2792 4.2724 3.9912 5.1652 4.383 5.2407 6.0423 1.7492 0.3546 -0.5197 1.1083 -0.8803 0.8778 -0.6868 -2.7985 -1.6863 2.5023 -0.7086 -0.4016 -2.0355 -4.6077 0.3928 2.0235 0.7045 2.7737 1.7351 1.5923 -1.0125 -4.879 -1.0255 3.0818 1.3339 0.1907 0.1489 0.164 0.4052 -0.6332 -0.8644 0.4449 -0.2582 -0.3837 0.4739 0.9275 1.9157 0.2097 0.075 0.1171 0.0741 -0.3241 -0.074 0.1061 -0.7511 -0.1543 -0.0986 -0.1269 1.5962 -1.7981 0.5309 -0.2119 -0.4087 -0.1851 -0.4919 -0.6159 -0.8261 -1.0046 -0.9683 -1.8446 -0.3501 1.398 -1.2226 0.2249 1.4972 0.088 1.5068 1.6031 2.4137 2.7565 0.003 -0.186 0.061 -0.4708 -1.8108 -0.0634 1.8246 2.2523 1.8598 -0.2204 -2.4636 -2.0591 -2.0137 0.1611 1.5709 0.516 -1.0056 -0.3723 -0.512 -0.6529 -0.8748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F7600000035 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.6597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18339372894214852836 10675989 125 18410008819596577666 1100329 8 18267027347803949345 11014199 57 17906171007776092731 11273773 38 18409449202516835125 11513181 2 17914046504565302463 12788726 201 18334289864696398544 13140716 1 18337379518024922578 14251757 5 18336262431031735949 14363568 33 18192159406778126513 14394314 77 18411989057234382985 144659 178 18336834185837348268 14466204 15 18266733778325784714 14765038 42 18200610111415370193 14790565 3 18338240482715258036 14955137 171 18118983604782134083 15274700 232 17115795415056166462 15320467 1 18410855464718970029 1601671 61 18340204197671703002 16087824 20 18411142446070678969 16112460 7 17623576346060973465 19311894 1 18340487888777646407 19591789 44 18411697681856466304 19611394 137 17970361523425191315 20642791 105 18267289951485379906 20764821 26 18338219493294608759 21279426 13 18341900710080930710 21792964 463 17531824570703606748 23559900 14 17697323177043811104 3493558 16 17313966236351481220 350125 39 18410292472380092282 50150288 127 16843332177332308225 57307002 19 17839723105284538936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621 11.27 6.45 1.08 0.95 3.16 0.15 1.09 -2.05 -2.58 -0.16 -0.94 0.2 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1300.553 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 53 17 77 38 118 34 115 110 102 28 73 111 74 63 107 16 95 64 116 94 108 27 117 47 90 37 114 104 66 112 72 44 97 10 106 42 100 119 20 56 76 113 65 45 61 14 41 71 75 68 88 50 79 6 31 109 99 32 89 91 40 48 80 84 5 98 18 59 86 21 1 81 62 57 96 35 49 87 29 85 60 101 51 11 82 39 69 55 54 19 58 46 83 24 78 9 70 13 93 30 92 103 25 22 67 36 12 3 105 33 23 52 15 8 7 4 26 2 43 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.2 11 0.37 13 0.1 14 0.1 16 0.1 18 0.1 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 0.09 23 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 4 -0.57 48 0.15 5 -0.73 51 0.15 55 0.15 6 0.27 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 1 5 donor 3 17 25 26 hydrophobe 5 3 6 7 9 10 rings 6 1 4 13 14 16 18 rings 6 13 16 19 22 23 27 rings 6 14 18 21 28 30 31 rings 31 2 1 1 0 0 0 0 1 2