60863166 -OEChem-04232417413D 36 37 0 0 0 0 0 0 0999 V2000 4.9902 1.2914 -0.1202 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 1.5125 -1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 2.4298 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -0.7076 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -2.0090 -0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.3293 0.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -0.4595 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.5205 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.4443 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 0.2076 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -1.5291 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -0.6477 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 -0.6651 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 0.2163 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.8647 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -1.1654 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 0.0891 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.4512 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 2.3052 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 0.4019 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8926 1.7785 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -2.5521 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -3.4455 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -2.2055 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 -0.6299 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -0.6931 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 0.8835 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -2.3251 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -1.8116 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -0.4653 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 1.8524 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -0.0341 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 0.5929 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 3.3793 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8396 -0.0589 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6826 2.4253 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 60863166 > 0.8 > 1 180 79 140 54 9 181 59 71 191 154 152 104 7 97 95 43 183 67 179 127 57 209 11 111 169 184 82 182 47 46 8 124 85 6 125 90 23 208 207 42 123 185 27 94 81 84 193 12 101 118 194 76 112 206 134 61 164 32 36 38 110 143 132 126 41 178 103 199 109 166 165 128 55 64 177 10 117 119 122 151 204 133 155 139 170 65 167 44 66 98 147 189 163 26 144 13 121 63 131 108 40 45 148 202 58 130 171 56 161 175 156 158 28 88 162 173 21 5 200 51 142 196 92 102 52 17 49 24 186 176 69 141 74 150 100 93 106 37 33 116 198 60 190 35 135 136 91 68 149 159 50 172 87 80 113 203 39 195 96 114 145 18 30 160 187 201 19 115 174 146 29 16 25 157 120 31 72 105 205 14 78 34 70 197 77 107 86 75 15 2 138 168 53 188 153 137 22 89 192 129 4 73 83 48 3 99 62 20 > 32 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.2 16 0.57 17 0.17 18 -0.15 19 -0.15 2 -0.65 20 0.16 21 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.65 31 0.15 32 0.42 33 0.42 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.73 6 -0.98 7 -0.62 8 -0.14 9 0.44 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 17 18 19 20 21 rings 6 8 10 11 12 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03A0B2BE00000001 > 28.8008 > 40.615 > 10447042 23 10015578398452025922 10498660 4 18342177747749295209 10692045 39 17896025573568883634 11069576 57 14548192978191803716 11315621 246 17345458466407950639 11720765 8 17700700558625808974 11796584 16 12391507577365744429 12555020 224 10303804364342640193 12596602 18 17095241432252917545 12633257 1 15647060390478951727 12730499 353 18342748398653476767 12788726 201 17059777694137624153 12892183 10 15430303690529243527 12895836 83 17918269866224246711 13103583 49 11530753752578305127 13402501 40 18411133640913117848 13885169 86 17896611754768456060 13955234 65 18044377132406910507 14123256 34 9151170991057250833 1420 369 9223235147873467020 14251751 18 10519985958969348537 14251764 30 8213882396129587040 14341114 328 16515413975134039343 14848160 23 7781509305266162719 14848178 5 9007052466050041509 15183329 4 16702308927158137830 15188451 53 12324248278289523481 15210252 30 18413108377093092416 15961568 22 18334296444481379093 17492 89 9870304351412991869 17834072 32 18337952397852495984 17857418 61 10015587207166452557 17959699 21 18343019982203706777 18222031 100 10807933760670080150 18608769 82 18270962474783043347 193927 3 10087643731767949926 19784866 240 9799690415772893227 20374829 77 10159700192224668511 20403669 9 8935002581309715249 21315763 87 12396300382753215900 21637258 2 11743847932673645510 22393880 68 16630232710289948334 23402655 69 17775282759424021798 23559900 14 17702940314544593926 245318 6 17532674513791228853 25122255 55 8862942797012663153 270888 7 18409728465026141061 2838139 119 18342167895363285036 2916195 48 18411698815753998355 3009799 131 16917348152329914530 3014063 24 11097861817424869705 312425 54 11891597014710203565 316301 35 9151169840243321180 3472631 163 18342736312857488853 34797466 226 18059297557393833807 38570 142 16661798590286763046 44062 13 10951759777794258445 465052 167 11386364838258442674 5104073 3 18041283145762326723 5207 123 10159693590997071619 59682541 35 18261405455822246129 59682541 52 16773526468932889060 59755656 520 18040149634720319730 633830 44 18340198584286798847 636775 8 11531577296681126760 76465 3 9655574115089511127 7808743 9 18409726300504912203 7970288 3 9727363415426874724 960060 61 13398620663027437243 > 403.47 15.61 2.42 1.14 4.22 0.31 0.03 11.67 0.1 -0.18 0.09 -0.75 0.01 0.02 > 839.663 > 229.4 > 2 5 10 $$$$