52705646 -OEChem-04192417113D 43 45 0 0 0 0 0 0 0999 V2000 3.2883 1.0467 1.5898 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -1.0229 2.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -0.6888 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -1.2369 1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -0.9548 -0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -0.3335 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -0.8878 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -1.1821 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7540 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -0.9896 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -0.7191 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.1198 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -0.9226 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -0.6523 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 -0.2858 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -2.1925 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 1.9332 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 0.0959 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -2.2744 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -1.3292 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 2.4672 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 2.0920 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 0.6485 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.1598 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.7845 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 3.3184 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -0.8689 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -1.1204 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -0.6436 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -0.5482 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -2.9266 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 -0.5357 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 0.9501 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -3.0542 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 -1.3494 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 2.3604 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.6844 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7812 -0.1644 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8970 1.2715 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7149 1.2484 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 3.5762 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 2.9064 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 3.8568 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 14 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 52705646 > 0.8 > 1 148 46 99 127 154 121 19 89 131 86 120 20 14 144 142 116 138 28 126 15 139 67 56 111 91 115 77 6 117 157 72 68 158 34 24 54 140 37 92 63 30 113 59 36 73 74 136 32 29 145 81 75 58 53 9 106 149 93 57 134 112 153 45 156 110 22 43 64 70 151 21 52 11 130 88 119 83 104 84 3 39 71 124 90 7 143 132 27 147 150 98 108 8 2 122 125 69 44 155 41 23 47 33 10 109 97 78 135 12 85 103 152 107 60 65 80 55 133 82 38 129 105 95 137 49 94 16 123 66 42 35 96 87 114 101 25 128 146 13 51 18 31 62 50 100 79 76 102 4 17 61 5 118 141 48 26 40 > 37 1 -0.2 10 -0.15 11 -0.15 12 0.54 13 0.19 14 -0.15 15 0.41 16 -0.15 17 0.1 18 0.28 19 -0.15 2 -0.19 20 0.16 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.62 7 0.12 8 0.09 9 0.08 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 17 21 22 24 25 26 rings 6 6 8 15 16 19 20 rings 6 7 9 10 11 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0324396E00000001 > 82.0048 > 35.522 > 10366900 7 17458617943616501843 104564 63 18339921507277230776 10688039 33 18335138644660207844 11421498 54 13695856000650388813 11578080 2 14924808851063219732 12156800 1 17624454941402662060 12166972 35 17775560953783878545 12236239 1 17346877862467049415 12422481 6 17913798057686423313 12617007 42 18407761452162638348 12633257 1 17097746180139650025 146900 427 8142094186476553037 15081414 286 18339071696305512116 15210252 30 17822014207460847404 15238133 3 17604694587031359009 15420108 30 17553456461162937944 17357779 13 18340478985542310020 17492 54 18042706030036679196 1813 80 18129679512337382726 18335252 114 18201707428884622069 21285901 2 18199752453606564454 21304304 249 10519993660378895604 21503847 285 18408599283964393601 21641784 216 18190766175638611116 221357 26 18410851032359829717 22182313 1 18267845251690888660 22224240 67 9151162143540652846 22289505 5 18410569578741858950 23175994 123 18334301958812795559 23419403 2 16593421108563682800 23559900 14 18410289238074663139 249057 3 18342734131542025951 3052486 1 17824805781278637936 340366 18 18201435917419765615 4144715 1 18411990170078902803 46194498 28 18261389000610479997 508706 21 18042110004466511813 57724786 102 18187930637939991869 6443956 14 18341889731669579768 6823239 73 17022904613753506789 70251023 43 18126004862894666358 9971528 1 18272646870176223536 > 509.94 11.84 3.27 1.56 15.95 3.11 -0.33 -4.74 2.05 -3.11 0.9 0.13 -0.03 1.05 > 1088.082 > 286.7 > 2 5 10 $$$$