70046570 -OEChem-03282404283D 65 68 0 1 0 0 0 0 0999 V2000 -3.2926 -2.7900 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -2.2898 2.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -4.1023 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 3.5029 0.2629 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8946 -0.9598 -2.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 1.8307 0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8526 2.5528 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 2.8459 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 3.8742 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 4.5185 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 4.1385 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 0.8157 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 3.1849 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 2.7792 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 1.7959 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -0.5370 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 1.2357 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 0.5486 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -1.4700 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 0.3027 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5392 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -1.0501 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 0.2608 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -1.4718 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.8209 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -2.6768 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 -2.0223 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -2.9346 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -3.6899 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -1.8478 3.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -4.9849 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.2881 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 1.7845 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 3.0738 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 2.3335 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 3.3721 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 4.6480 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 3.3879 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 5.1235 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 5.2006 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 5.0324 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 4.4762 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 3.6960 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 2.3202 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 3.6683 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 2.3181 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.5232 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 2.2799 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -0.8744 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 2.2837 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 0.6306 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 -1.7205 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 0.8138 -3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -1.4190 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 -0.1161 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -3.3415 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -4.6959 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -3.6998 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -3.4838 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -2.0872 4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -2.3645 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.7648 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -5.8595 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -5.3494 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -4.5347 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 29 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 70046570 > 1.4 > 1 37 156 68 43 89 23 95 79 2 22 28 38 26 78 113 102 73 60 8 52 92 77 13 101 155 144 76 6 61 3 82 84 75 124 42 12 136 108 74 153 59 5 97 36 63 119 121 56 48 81 11 103 69 88 85 19 135 111 17 20 105 117 18 33 143 107 87 134 115 149 35 46 91 65 86 120 29 80 114 27 130 15 30 93 98 53 94 147 96 55 64 122 32 40 49 50 31 21 142 137 141 16 132 152 71 146 70 4 116 151 10 150 45 148 125 109 126 99 39 25 72 14 112 7 154 157 123 138 9 54 145 104 57 66 133 51 129 158 106 131 58 34 128 110 100 118 41 44 62 90 139 127 47 24 140 83 67 > 34 1 -0.36 10 0.27 11 0.27 12 -0.14 15 0.18 16 -0.15 17 -0.15 18 -0.18 19 0.08 2 -0.36 20 -0.15 22 -0.15 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 31 0.28 4 -0.81 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.27 55 0.15 56 0.15 6 0.14 7 0.27 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 18 21 23 24 rings 6 12 16 17 19 20 22 rings 6 21 24 25 26 27 28 rings 6 4 6 7 8 9 10 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042CD36A00000001 > 86.0326 > 50.843 > 10032420 55 17898552418508120919 10675989 125 18192413196438014173 12553582 1 18338522919669892357 12788726 201 18129095629008778697 13122387 1 18267306421798827333 13402501 40 17471578105873206761 14279260 333 15588537428345698994 14674994 50 16092307328242570518 14725015 67 16609403841323182482 19026451 147 18337655465093353707 19319366 153 17248120651467342720 20764821 26 18047782513148741808 238 59 18261401082527439640 238918 7 16324849153759421225 3298306 158 17834945748414155293 4573279 73 17760667875792771686 463206 1 17907862056459028879 5895379 119 18125435302838526306 86090 222 17467634132422624347 > 610.4 7.6 7.14 2.22 4.6 0.38 -1.23 -1.65 4.05 0.54 -1.83 -0.67 -0.66 -1.96 > 1299.461 > 341.3 > 2 5 10 $$$$