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2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 70 71 72 73 74 75 76 6.5309 -7.6845 1.3099 -0.8777 4.5273 -5.0932 -3.7135 -2.8338 -0.6006 0.6913 -1.0128 4.1839 5.7685 3.4346 5.3431 6.8906 2.341 -5.296 -6.2578 -6.5838 -7.4933 -3.8183 -1.3815 0.0663 -2.4914 -0.1083 -1.6239 -1.025 -2.2881 -0.3387 1.4997 -0.5634 1.0987 2.8807 0.9105 3.6727 1.7025 3.0836 5.1492 3.9745 3.2969 6.0644 5.6219 3.0348 3.7958 5.1128 5.5287 7.1297 7.7995 2.7385 1.9507 -5.3572 -4.4709 -6.1253 -6.4114 -6.7994 -6.4997 -7.4141 -8.3829 0.7448 -3.1315 -1.3658 0.3844 -0.4653 0.2311 1.7951 1.58 3.3447 -0.1627 -1.7718 -0.7649 1.2441 3.6904 5.6418 5.4129 5.5467 -0.2886 1.5452 -3.4574 -5.1374 -2.0437 0.4858 -1.3701 0.8708 1.2786 2.6956 1.3607 -0.8746 -1.7888 -2.3765 -0.5397 -1.4314 -3.1404 1.9365 -0.2845 2.2362 0.133 -0.027 -1.0314 -2.9438 -1.8702 -1.5655 0.3366 -3.7846 -3.2457 1.7535 3.1817 -5.8179 3.1775 2.9876 3.853 3.4647 4.3298 4.1359 3.2566 -0.0081 -1.0617 -2.6787 -0.9643 -1.4896 -3.0304 0.3671 -1.3454 -2.2679 -1.1821 -4.0897 -2.5952 2.3425 2.4341 -1.3641 -0.0867 3.3087 1.9533 -0.1631 -0.3515 -0.9101 -3.9194 -5.6847 -5.4575 -6.8843 3.5394 4.0235 2.3723 2.4566 4.0226 0.689 1.6949 4.8548 4.5138 4.1196 2.3591 3.1199 -1.285 -0.7879 0.8268 0.4471 -0.2815 -0.5386 -0.2177 -0.1114 0.3123 1.7274 2.6593 -1.1029 0.4629 0.6301 -2.037 -0.5078 -0.0992 -0.6178 -0.0811 -1.3773 -0.8705 -0.2773 0.2276 0.5659 0.0353 0.4917 0.1403 0.3773 0.1152 1.514 0.6616 -0.7663 3.0511 0.6885 -0.41 -0.356 -1.4546 -1.4276 -0.327 -0.4622 -1.716 1.0301 1.1728 1.1381 1.436 -2.6055 -2.7577 -1.1758 0.049 -0.4784 -0.9663 0.3993 -1.1405 -0.212 0.9869 -1.3378 -2.4337 -1.9236 -0.4557 0.6457 -0.0287 -1.4988 -1.1779 -0.5453 3.6134 3.0001 3.6163 1.5168 -0.4415 2.6248 3.5825 -2.2876 -2.2461 0.1317 0.2431 -1.3385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BB03700000043 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 152.1035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18336265639277672236 10581848 31 18271233950848983689 10816530 90 18334002874607366905 10864689 126 18409175402957737318 11049842 53 18193266618728902609 11763715 3 17474693658508439847 12925494 130 18336263565135197518 13911987 19 18339930307591691995 14068700 675 18272089336625527064 14117953 113 18338515240790509470 14400156 413 17686323284588455445 14725015 67 18340197476485390272 14849402 71 18337112251406324529 14931854 50 18339656551024030166 15439362 3 18337105777846552925 15927050 60 18195522816942299103 16067689 134 17909282286249108809 17899979 19 18334582300456411652 20642791 239 18335710437624322018 20764821 26 18193859235049227848 21049683 271 18337107874634131373 22311459 1 18337950074813570863 23559900 14 18340484585942455984 24771750 20 18264216970466187317 3178227 256 18338527357067389851 3298306 158 17839185460913622494 4394409 98 18336270046182766910 469060 322 17907298749748814827 9961470 85 18268985556965586712 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 744.26 15.4 7.59 1.64 12.12 3.51 0.87 -4.18 -8.48 -4.77 -0.24 -0.92 -1.65 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1590.484 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 67 121 112 4 60 79 117 174 160 131 74 147 77 31 137 45 15 168 55 106 33 96 150 59 119 84 177 38 171 32 152 100 58 122 163 126 102 13 141 61 158 85 25 103 165 65 12 132 89 1 87 135 130 68 83 128 9 46 21 173 36 56 37 57 156 64 170 8 151 101 99 104 179 123 17 166 169 90 97 16 134 6 140 91 172 125 29 105 19 24 157 51 142 111 161 49 80 53 114 63 136 115 116 178 175 23 10 30 144 139 138 35 113 127 42 124 95 78 22 62 176 162 48 129 82 120 81 93 143 159 109 108 28 20 146 7 155 44 50 11 167 164 14 39 98 54 40 71 149 41 18 153 52 118 66 94 26 88 34 92 110 47 5 2 133 86 70 107 3 145 75 73 154 76 69 43 27 148 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 -0.52 11 -0.85 12 0.27 13 0.27 14 0.27 15 0.28 16 0.28 17 0.28 18 0.37 19 0.37 2 -0.56 20 0.28 21 0.28 22 0.72 24 0.08 25 0.31 26 -0.15 27 0.49 28 0.08 29 -0.15 3 -0.36 30 0.55 31 0.1 32 0.28 33 0.37 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.36 5 -0.81 6 -0.84 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.62 70 0.4 71 0.4 72 0.15 73 0.15 8 -0.62 9 -0.63 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 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 4 6 7 8 22 cation 4 9 10 11 30 cation 6 1 5 12 13 15 16 rings 6 2 6 18 19 20 21 rings 6 23 24 25 26 28 29 rings 6 31 34 35 36 37 38 rings 6 7 8 22 23 25 27 rings 39 0 0 0 0 0 0 0 1 4