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58 59 60 61 62 63 0.6798 -5.3519 7.6004 5.9996 8.0677 -8.4955 -9.9804 -2.9202 -0.4439 -6.4173 -2.8674 -1.6548 -1.7251 -0.4705 -4.0434 0.6871 -5.3201 1.9905 -7.7532 -8.0551 2.941 -7.9874 4.2839 4.5156 5.3231 -8.935 6.5941 5.7864 6.8257 7.2792 4.8837 8.9636 -3.8018 -2.7302 -1.4909 -1.6864 -1.6725 -1.9063 -0.5361 0.4484 -4.1002 -3.9561 -6.2913 2.1466 -8.4494 -7.8656 -7.3503 -9.057 2.7456 -8.2382 -6.9651 3.6842 5.0887 -9.1107 6.5386 6.9784 8.195 4.5208 4.0903 5.2364 9.9081 8.558 9.158 2.0073 -1.8014 2.08 -2.4061 -0.571 2.0559 0.7518 -1.1693 0.0427 -1.059 0.2585 -1.5896 0.5335 -1.3431 -1.4418 0.8457 -1.4716 0.262 -0.9672 0.4047 1.0785 1.5564 0.6462 -0.6898 1.5733 1.3862 1.1646 -1.0985 -0.1713 3.4245 -3.2884 -1.004 0.5813 0.8687 -1.0514 -2.6606 1.6065 0.0241 -1.9909 -1.5976 -0.7187 -2.4425 -0.8031 -0.795 -1.2199 -1.7309 0.612 0.3746 2.1424 2.4991 1.6408 -1.3818 2.5986 1.9583 3.8552 3.5064 4.014 -3.3621 -3.0233 -4.2862 -1.2891 -1.8748 -0.1946 1.768 1.5243 -0.4689 -0.9658 -1.1216 -2.5272 -1.4103 0.4217 1.2292 -0.4013 0.7632 -0.1946 1.7386 0.7438 -0.4742 1.357 0.3408 0.9806 0.1428 0.7442 0.5086 -0.2622 0.0826 -0.245 0.0059 -1.4293 -0.3982 -0.6492 -0.726 -0.1169 -0.8606 -0.1003 1.2367 -0.1398 -1.1379 -0.4288 1.9504 2.6934 1.6263 0.2114 -1.2964 -0.9166 -1.3761 1.1479 -0.662 0.9208 1.5587 1.1896 0.3926 0.236 -0.6483 -0.2035 0.2737 -3.285 -0.7995 0.9332 -0.2307 0.1704 -1.5679 -1.1424 -0.5717 0.4244 0.6105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434D1BA00000049 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 9439402428160551019 10669705 176 18334294241268540277 11181472 205 18339647745776927969 11408170 132 18410579487553963252 11456790 92 12685080510687092860 12717326 120 13757485895936996695 12838862 33 17917703613652198594 13692114 37 12175618490711660644 13947947 74 18271250516595678506 14117953 113 17632304467109745846 14251764 18 17346610689625641066 14400156 413 18130220566759422504 15183329 4 18273219698380580059 15510794 2 18261398896579627083 15706992 2 16588028983825179981 16994733 274 17168139023526465585 19302320 297 11458430137236090970 21792961 116 18343867723983092099 22224240 67 10159704581359738593 23522609 53 17343540879358502136 23559900 14 18056760051717909712 23576562 1 18195799890220635837 3004659 81 18411140256090688146 3633792 109 18410015437966789448 3711267 37 15719391733533098287 4073 2 18264214776086753546 4098825 35 18410857646282515197 439807 62 18201725054897291018 5470011 282 18413393159204786908 5758199 1 15647050461347961745 59682541 35 8862940576392972519 6081469 158 18409732846599340236 6697151 62 16486966341259369481 9689198 14 17675924292353841205 9953998 17 9079122172824197907 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 602.52 34.16 2.77 1.45 33.84 0.11 0.15 9.06 16.98 -3.88 0.63 2.59 0.5 3.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1234.849 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 347.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 73 16 23 140 147 91 61 69 31 86 40 132 83 50 63 60 25 81 77 115 92 78 59 98 80 68 30 153 76 113 39 152 118 131 87 148 138 100 82 125 37 109 56 129 49 97 154 126 44 133 34 13 71 36 95 151 48 12 35 9 128 141 144 2 142 130 75 143 94 149 41 28 103 89 10 42 11 121 137 74 38 112 114 88 79 64 93 84 104 22 85 54 20 107 7 111 32 119 46 21 72 8 106 110 14 116 5 33 134 145 6 19 124 136 1 65 101 99 45 62 102 120 24 47 139 17 27 52 18 55 127 90 105 146 43 53 135 122 15 66 70 123 108 117 57 96 150 26 67 29 3 58 4 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 -0.73 11 0.27 12 0.27 13 0.3 14 0.3 15 0.33 16 0.62 17 0.57 18 -0.14 19 0.3 2 -0.57 21 -0.18 22 0.06 23 0.03 24 -0.15 25 -0.15 26 0.66 27 0.08 28 0.08 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.36 43 0.37 44 0.15 49 0.15 5 -0.36 52 0.15 53 0.15 54 0.5 6 -0.65 7 -0.57 8 -0.81 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 6 7 26 anion 6 23 24 25 27 28 29 rings 6 8 9 11 12 13 14 rings 32 0 0 0 1 1 0 0 1 2