6212449 -OEChem-04262400393D 47 50 0 0 0 0 0 0 0999 V2000 0.2745 -0.7475 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.5089 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 -0.0690 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.4745 -1.7684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 0.6192 0.8933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -1.6973 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.2594 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 2.4224 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 1.9812 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 0.1240 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -2.3366 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -2.3207 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -1.7420 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.4827 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 3.7818 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 2.9290 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -1.2234 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 -1.7091 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 4.7162 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 4.2907 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -0.8501 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -1.3571 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -0.6593 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.1448 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 -0.6198 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.0613 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -0.5683 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 0.0796 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 -0.0612 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -3.3944 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.7971 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 4.1209 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 2.6122 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -1.2476 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -2.1186 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 5.7756 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 5.0193 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 -0.9555 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.8596 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -0.2516 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -1.1476 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 0.4437 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -0.4583 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 0.6942 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 0.5448 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 0.4134 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -1.0778 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 6212449 > 0.8 > 1 11 9 8 16 6 3 14 17 12 13 5 10 4 2 15 7 > 44 1 -0.57 10 0.63 11 -0.18 12 0.47 13 0.03 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 13 17 18 23 24 25 rings 6 14 21 22 26 27 28 rings 6 4 5 7 8 9 10 rings 6 8 9 15 16 19 20 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005ECB6100000001 > 107.1985 > 45.704 > 10006869 2 18339068277595570226 10165383 225 17107111931827373161 10930396 42 18194937800068884568 11582403 64 15548250806812380320 11646440 116 18337404780953498859 12156800 1 17611710493751473233 12166972 35 18130786798330483979 12516196 113 18411700993234098923 12788726 201 18335424522020432120 13004483 165 18266169539824321163 13132413 78 18410584976078328107 13134695 92 18409725145565014999 133893 2 17615380977097140358 13911987 19 18188507855532021334 14068700 675 18131060542155247417 14081887 123 18266457603370209800 14170010 4 18411697716806899115 14955137 171 18193863602119163546 15131766 46 16054598843182505986 15210252 30 18260832626610781932 15439362 3 18123467443450150617 1601671 61 18335420175002436322 17138139 8 17113209428231503645 17980427 23 17632589257632306161 20600515 1 18268451168528528062 20642791 239 17679611049183661116 21033648 29 17846492626087226379 21641784 216 18189069615715977604 21860390 5 18271806890437035829 23558518 356 17758395167207389642 23559900 14 18335697312884675755 283562 15 18336551504327923570 3493558 16 17603592885039010173 35225 105 17766567850026377024 465052 167 12175619602786085382 469060 322 18335426729765939936 6443956 14 18339642355666837352 70251023 43 18050286972777721819 81228 2 17971766475355682634 9981440 41 17191727855725926618 > 569.24 9.64 4.68 1.66 6.53 7.12 0.28 -5.35 0.7 -1.2 -0.87 -0.03 0.3 0.19 > 1262.398 > 301.9 > 2 5 10 $$$$