16203429 -OEChem-04232406353D 53 57 0 1 0 0 0 0 0999 V2000 -2.4739 1.7103 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 3.3368 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 3.6910 1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 2.7240 -2.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.6233 -0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.0536 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -2.0707 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.6561 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -3.0597 -0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -4.5641 0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 -0.7740 1.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 2.1689 1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4306 1.3965 -0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5768 2.5303 0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5773 2.7145 -0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2073 2.5426 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.9334 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -0.7859 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -2.1771 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -3.2659 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.7863 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -2.4457 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -1.5151 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -2.7994 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -0.1083 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 0.3414 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -1.9099 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 0.8427 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 1.6998 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 2.2050 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 2.6247 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 1.6052 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 1.6950 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 1.6921 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 3.6922 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 1.5439 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 3.2863 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 3.0411 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 3.8673 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 -0.3296 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 2.0601 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -1.9779 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -3.3661 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -3.5032 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -3.2774 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -2.8859 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -4.7206 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 -5.3388 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -0.7558 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 0.5340 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 2.0276 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 2.9433 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 3.6878 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 16203429 > 1.2 > 1 48 117 139 52 147 120 68 118 86 30 17 29 95 76 159 45 115 40 144 9 132 24 133 125 140 39 22 157 38 151 177 36 186 145 83 116 105 172 4 57 171 26 19 167 58 178 64 153 74 13 129 175 20 12 180 88 108 163 135 25 166 185 82 42 183 60 123 109 90 85 170 73 70 65 150 112 158 91 176 141 189 31 124 69 138 71 72 101 179 136 81 174 92 6 5 80 127 182 50 164 78 34 106 77 7 119 98 121 53 181 15 155 173 102 128 59 16 152 46 114 11 126 162 89 184 62 27 21 56 79 143 35 32 63 110 169 154 93 8 49 55 44 148 2 33 146 187 14 131 18 75 23 51 111 161 134 87 113 84 41 103 100 43 168 94 10 160 3 67 37 66 122 54 61 97 107 28 47 96 149 165 156 104 142 137 99 130 188 > 42 1 -0.56 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 -0.18 24 0.28 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 46 0.15 47 0.4 48 0.4 49 0.27 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 1 12 13 14 15 rings 5 11 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 21 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00F73EA500000001 > 70.8515 > 97.138 > 10670039 82 18265906941930262948 10928967 22 17897453787606908616 11513181 2 18059866064270559030 11595378 159 18041271067744811722 12422481 6 18192176866015468033 12633257 1 18265616481454746012 12925494 130 17476364898723800201 12978246 48 18411136935474131352 13122387 1 17401766324680863804 13140716 1 18338232773370826662 13561361 72 18409165502451393098 14081887 123 18413111645172099749 14117953 113 18118121364306754677 14251764 38 18342176622557352538 14790565 3 18197508329300441521 19315092 285 16446400997755812314 20715895 44 18265606594244812781 20764821 26 18412826854712855552 21623110 236 18341334414168351769 22749437 52 18341891845014743080 23559900 14 18342748373237458606 350125 39 18411704296844268742 392239 28 18270968934191901393 474144 1 17607818497313760460 4742675 86 18125690561534725028 508706 21 18046059359426856996 5309563 4 17691689304209718571 6004065 56 18198899409199821767 6287921 2 18268164058011328188 6823239 73 18271823302308972902 7064713 232 18339929194852115069 > 578.73 10.28 5.42 1.41 5.95 0.63 0.32 0.23 -3.6 -3.26 -0.23 0.58 -1.09 -0.04 > 1281.473 > 306.3 > 2 5 10 $$$$