54679653 -OEChem-04232414283D 40 42 0 0 0 0 0 0 0999 V2000 -7.5797 -2.1170 0.0825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 -1.7901 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 2.8870 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 1.5773 1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -1.3304 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 1.4143 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 0.3726 -0.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 0.5822 -0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 0.0635 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.9830 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 0.5986 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -0.6762 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.7323 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -0.2456 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 -2.3135 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 2.4991 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -1.5691 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 0.9100 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 -2.6037 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -0.0456 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -0.3277 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 -1.0919 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 1.2663 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 -0.8266 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 1.5318 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 0.4854 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 0.5291 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.1611 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 3.4786 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 2.4502 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 2.4152 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 -1.7880 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 -3.6358 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.1672 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -2.3815 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 1.3774 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -2.1171 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 2.1113 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 2.5537 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 0.7074 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 54679653 > 0.8 > 1 15 7 23 3 12 11 20 18 9 13 22 5 2 19 10 6 14 21 16 4 8 17 > 37 1 -0.18 10 0.03 11 0.03 12 0.05 13 0.62 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 0.62 19 -0.15 2 -0.53 20 0.09 21 0.54 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.45 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.48 7 -0.43 8 -0.43 9 0.12 > 5 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 20 22 23 24 25 26 rings 6 6 9 10 11 12 13 rings 6 9 10 14 15 17 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342586500000001 > 81.6264 > 47.233 > 10299344 5 18343587352438293179 10411042 1 18194682563269332878 10595046 47 18411982490149882713 10835480 77 18409163350419998864 11135609 187 18265058123360038356 11497681 19 18267016336436393231 11524674 6 16773795918529244039 11578080 2 13480571732049679470 11719270 70 18131348575040980622 12107183 9 17908708324278323449 12166972 35 18410295830717840433 12236239 1 18060139833938503689 12516196 113 18130785655236031161 12616971 3 17774713229944356189 12788726 201 17489317364335333160 13073987 5 18343021103707610057 13533116 47 18343582966480079784 13685833 64 18411420605179474331 13782708 43 18040995111917107643 14251764 18 18273498992283770797 14341114 176 18409451397086744261 14933364 13 18408324384973081165 15183329 4 18408602526991821297 15196674 1 18410011039888726971 17492 89 17979071579720540742 17844677 252 18410862049077927573 20028762 73 18200876180276357350 20554085 129 17987229127486656720 20612939 158 18409452483581620808 21130935 74 18343021099328227267 21267235 1 18342743988169846198 21279426 13 18336825295360202437 21315763 28 18410011035614962663 221357 26 18335419041294178252 23081809 10 17989203759610708949 23522609 53 18120123656406491020 23536379 177 18411136927069014289 23559900 14 18410287051952250745 23569943 247 17678731242097063699 239999 70 18410012113899953070 255183 451 17984711009308956686 29717793 49 18060142016087786836 3004659 81 18334294249699764746 335352 9 18409731764341668478 4073 2 18041283278516058963 4093350 32 17418376905046011980 4098825 35 18335138674530059613 439807 62 18341614850232293267 46194498 28 17749108907195750388 465052 167 18273497862201204062 5104073 3 18131069316393618833 999808 66 18187375346314127595 > 498.52 20.02 2.69 0.71 22.4 0.14 -0.04 -7.11 1.77 -2.7 -0.07 0.06 0.07 0.39 > 1079.965 > 272.9 > 2 5 10 $$$$