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49 50 51 52 53 54 55 56 57 58 59 60 61 62 -1.6343 0.8214 2.3337 5.8161 0.1736 1.569 3.6844 0.0737 -1.3512 -0.9338 0.2627 -2.5763 -0.4863 0.864 1.7562 -3.2611 -2.9973 2.5308 -4.3669 -4.1031 -4.7881 4.9994 -5.9206 6.0386 5.2492 -6.8723 7.3276 6.5383 -8.0409 7.5775 -7.6744 -8.5725 5.9628 0.7674 -1.4771 -1.6017 -0.4757 0.2244 0.1468 0.07 1.5554 2.7942 -2.9398 -2.4751 -1.3159 -4.8899 -4.416 3.5948 4.4895 8.1423 6.7352 -8.8324 8.5815 -8.5442 -7.3133 -6.8832 -9.4567 -8.8581 -7.8192 5.6784 5.3123 7.0054 5.334 2.5913 -1.5133 -1.3776 2.3047 -0.0078 -1.0269 1.5812 2.1683 3.1926 0.1081 1.2625 4.5527 1.9706 0.7494 0.7 1.0061 -0.9005 -0.119 0.1872 -0.3753 -1.3122 -1.2146 -1.4822 -1.4227 -1.9208 -1.7628 -1.7033 -2.7855 -1.8733 -4.2498 -2.5772 -0.0837 1.975 2.675 3.2942 -0.3108 -0.4718 4.4978 5.0734 0.0562 1.0904 0.8912 1.4042 6.2054 -0.5508 -0.0083 -0.8787 -1.2706 -1.8968 -1.7825 -2.5134 -2.0901 -4.8975 -4.4083 -4.5775 -3.1981 -1.5316 -2.834 -0.1476 0.6449 0.2438 -0.7292 2.5077 -1.5722 2.0682 0.3221 0.016 0.2576 -0.9296 -1.0188 0.0556 -0.6489 -0.7659 -0.4195 1.448 1.2709 -1.843 0.5391 -0.5204 -1.6153 0.7667 -0.3104 -0.1874 -0.0771 0.7273 -1.5553 0.1204 0.2742 -2.0084 0.3615 -1.0937 0.1331 1.7776 2.6493 -1.6838 -1.9905 0.9173 0.0425 -1.5752 -1.3116 0.3672 2.0949 1.3363 -2.8632 1.4025 -1.0205 -2.4653 1.7897 1.2585 -2.3126 0.9808 -3.0736 -0.3475 -1.4466 0.2859 -0.8895 0.8173 1.9569 1.9389 2.5314 3.7032 2.1555 2.5876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670EC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.6596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18409451405945788837 105312 117 9006763302818451792 12522641 68 16380882397095656373 13150687 139 12540692613235372899 13631057 29 18260831449620866178 13673619 4 18408887352153695167 13692115 27 18260545645971613053 13782708 43 18408315575420215770 14068700 675 18113902649828323277 15183329 4 14634869713271272346 15324884 4 18051938594341200149 15350500 55 11455903429925672027 15510800 12 18411138069546652675 15803439 3 13912323503916098169 16990366 60 18261389013822903643 16992752 21 18337684039400128332 16992779 147 15912182387291471738 18608769 82 18060132112621501462 19246450 95 17346048771324337123 21049683 271 18341619264905337716 21344244 246 18042133209837312708 21521239 73 15068618275562721026 22149856 69 17918001567938149074 22899556 105 18337691783964856076 2303208 19 17702940315514258510 255183 451 18337676416350168197 2747138 104 18343580729086993914 3383291 50 18413106191055354859 3552219 110 18060148647786772024 4015057 19 15430905149729231956 4330586 98 17168439249713446002 4461854 278 17632301202418468239 469060 322 18267318534023521920 636775 8 18410300181667541398 999808 66 18202002123211695663 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 23.03 4.86 1.96 8.65 4.95 -0.71 -36.5 -3.62 6.32 0.14 -2.35 -0.04 3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1364.745 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 47 29 48 12 35 42 46 5 30 33 18 20 14 28 25 15 34 7 45 22 27 36 21 3 32 16 37 31 41 11 17 40 4 26 39 9 44 43 6 2 10 38 8 23 13 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4