18579402 -OEChem-05132407063D 52 55 0 0 0 0 0 0 0999 V2000 -4.2723 -1.7710 -1.1183 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.6887 -1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 4.4598 -0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.0215 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -2.3839 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -3.2232 -1.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 1.4021 0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -0.1033 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -2.7306 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 2.3303 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 2.1788 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 3.6761 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 1.5768 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.6112 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 3.6777 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 3.5298 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 4.2806 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 0.3345 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 1.7013 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -0.4096 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 0.9864 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -3.0214 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -2.6410 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -3.0129 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -2.4668 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -2.3463 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.8487 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -2.2592 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -2.7615 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -1.4965 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 -0.9796 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 0.5196 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 3.0474 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 2.0449 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 4.3541 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 3.2381 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 4.0431 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 5.3319 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 2.5218 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 1.2475 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -2.8600 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -4.0089 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -2.5657 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -2.1878 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -3.0808 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -2.0551 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -2.9239 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.0379 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.6264 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 -1.8094 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.4458 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -0.3031 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 18579402 > 1 > 1 36 76 54 153 6 33 156 138 59 167 130 161 28 116 38 53 144 3 34 43 123 120 103 63 93 66 51 86 49 22 112 117 45 69 158 90 68 80 50 75 89 88 151 110 23 77 30 164 44 150 137 140 37 7 165 58 82 109 42 25 92 81 41 122 16 157 135 98 2 64 27 162 55 155 84 136 70 96 35 147 160 107 113 111 26 146 83 132 127 12 74 29 104 124 4 79 152 46 67 5 85 154 95 52 14 91 47 142 24 139 10 100 108 61 115 163 20 133 17 101 149 18 40 145 121 78 15 94 13 21 32 102 129 141 168 105 126 48 8 73 114 131 119 134 159 166 60 57 71 148 72 19 87 97 31 11 62 125 9 39 118 106 128 65 99 56 143 > 40 1 -0.37 10 0.08 11 0.12 12 0.08 13 -0.15 14 0.28 15 0.28 16 -0.15 17 -0.15 18 0.63 19 -0.04 2 -0.36 20 0.59 21 0.02 22 0.29 23 0.12 24 0.57 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 32 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.29 8 -0.62 9 -0.55 > 8.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 10 11 12 13 16 17 rings 6 2 3 10 12 14 15 rings 6 23 25 26 27 28 29 rings 6 7 8 18 19 20 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011B7FCA00000001 > 115.954 > 55.868 > 10006869 2 18196946680701362299 10864689 126 17762902061670339756 1100329 8 18408604781464711546 11578080 2 17894897560849004087 12100795 323 17186156466381464913 12156800 1 16127001584396600747 12553582 1 18267877081329068149 13140716 1 18336833086288374458 14117953 113 18196373611487870285 14394314 77 18412267237575688312 14840074 17 18267589013466801304 15001296 14 18336266851043706796 15322534 239 17977674439189263124 15351339 4 18046901856169763434 16719943 64 17471849685604256016 17627616 140 18191587656178096672 18336668 15 18113052723324614350 20764821 26 18336556031175688376 20775438 99 13808156197144237446 21421861 104 18266199260992994417 21796203 349 17976017264760579488 25019877 29 17417800704254235983 3027735 51 17761782058257871939 3298306 158 18048304845744027511 373842 8 18264764553411699786 392239 28 18335698278993965090 437795 70 18126597607594688622 45266715 3 16760261191418383701 463206 1 18408892857811385584 469060 322 18268146462274635107 50677037 204 18340190926681447698 5282940 2 18337110193420449643 57676310 188 18117563053936507404 5895379 119 18273224079479642030 6287921 2 18272368624830511226 > 597.53 9.56 6.83 1.41 5.04 4.47 0.06 -4.29 2.17 3.32 -0.77 -0.28 -0.39 -2.89 > 1280.617 > 330.1 > 2 5 10 $$$$