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51 52 53 54 55 56 57 58 59 60 61 62 63 4.4594 -4.992 -1.074 -0.0802 1.31 -5.3128 -4.8669 -5.7281 -4.3153 2.4786 -4.3214 -0.8083 1.3429 0.0144 0.0189 -2.2426 -2.9294 3.0142 2.3586 -5.0266 2.4324 -0.2325 -2.9476 -4.3396 -0.3548 2.1585 0.8475 4.3893 2.1272 2.0061 2.6017 4.8775 2.6155 1.8968 2.4922 3.9905 2.14 -6.0579 -5.3224 -3.8315 -5.2717 -6.7623 -3.7628 -3.6088 3.2563 -2.3645 -6.1108 3.4581 -1.2477 -2.4302 -4.8886 2.9822 0.6596 5.0913 1.0529 1.8216 2.87 5.948 1.9258 1.6235 2.679 2.0544 -1.3114 -2.2532 -0.3699 -0.6932 -1.7998 0.9952 -2.6925 -4.1157 -3.4735 -1.5954 0.177 0.5544 1.6376 2.2949 0.5892 2.7243 1.5679 0.6212 -0.4793 -0.759 1.4343 3.115 4.0361 2.4476 2.3806 -0.7168 4.4119 4.8675 -0.6204 -0.9374 -0.2473 -2.1242 -1.219 -1.5363 -1.101 -2.9778 -1.6771 -2.4662 -2.4858 -4.8636 -4.3122 -3.2392 -3.7888 -1.4867 -1.8579 0.8887 -0.0276 1.3865 2.7736 4.4082 3.1892 3.0646 5.0742 5.8799 -0.2691 -0.8376 0.815 -2.5775 -1.3292 -1.8902 -0.7025 -4.0413 -3.1309 -1.5976 4.1082 1.1946 -2.1539 -0.435 -0.3491 1.6182 1.4537 0.406 1.4707 -0.6025 0.4539 -0.1826 0.1038 -0.525 0.2174 -0.2453 0.5148 0.671 -1.8061 -0.3674 0.4184 0.6665 -1.0667 -1.1279 -0.9891 0.8619 0.9849 0.858 1.6454 -3.055 -1.6548 2.0194 2.8067 -4.1528 -2.7526 2.9938 -4.0017 2.3764 2.0913 1.204 -0.5478 0.3405 2.4111 0.6719 -0.9185 1.1797 -0.4196 0.3323 0.7709 -1.6708 -1.7685 1.1159 1.3326 0.1066 1.5574 -3.1914 -0.7069 2.1652 3.5674 -5.1254 -2.6352 -4.8563 -2.4506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C493A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.8159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18047211896868913115 10305334 12 15820683898164907122 10928967 22 17969807305081883659 11049842 53 16888932094078884077 11578080 2 16556203494303787321 12202916 173 17981574153736129821 12623949 98 17910702039744562031 131258 38 17750215032846646946 14856354 85 17687440405782930322 14955137 171 18343587343521499432 15320294 125 17389649801158660659 15324884 4 17701826488101414021 15420108 30 17266947979700914919 17809404 112 17988353764012970775 19611394 137 18410855443602401498 21033648 29 17345456103537588441 21703447 108 18117265072682306881 22182313 1 17627499441850233844 2260408 40 17274002210039183427 24893989 43 17256840182683510563 25222932 49 18335420235405940866 25223398 141 17458891645224387061 469060 322 17268297879665013972 484985 159 15875013031752728218 613672 6 18270960138030605829 6823239 73 18270421415766148863 9658208 31 16905815090718822904 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 731.58 10.5 5.59 3.71 14.3 4.18 1.18 -8.99 -6.61 1.75 -1 -5.76 -4.69 2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1636.473 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 390.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 68 29 2 48 81 82 25 52 35 60 32 72 51 75 41 16 69 27 45 8 53 24 21 70 43 57 62 67 46 19 66 30 76 34 3 36 74 5 73 15 87 31 55 38 65 47 64 83 17 14 26 33 59 20 63 77 10 28 22 23 7 61 71 78 11 58 6 49 4 79 84 86 50 56 13 85 9 12 80 37 54 39 44 18 42 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.19 10 0.54 11 0.08 12 -0.05 13 -0.15 14 -0.24 16 0.05 17 -0.15 18 -0.14 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.81 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 0.1 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.19 60 0.15 61 0.15 62 0.15 63 0.5 7 -0.2 8 -0.2 9 0.38 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 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 3 3 4 25 anion 5 5 12 13 14 15 rings 6 11 16 17 20 23 24 rings 6 13 15 21 22 26 27 rings 6 18 28 29 32 33 36 rings 6 19 30 31 34 35 37 rings 37 1 0 1 0 0 0 0 1 1