54645138 -OEChem-05112416133D 66 69 0 1 0 0 0 0 0999 V2000 -0.1744 -0.9992 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 2.5487 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 1.2616 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3745 0.7055 0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9367 2.7680 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.0588 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -2.4396 0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -0.1641 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 -2.9882 -0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -2.2385 -0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.3716 -0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5453 -1.7731 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1169 -0.4918 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 0.3409 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6203 -1.8783 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -3.1522 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 1.2106 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -3.0562 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 0.4295 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -1.3261 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 -1.2163 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 0.0572 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 -0.1956 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1281 -0.6313 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 0.9635 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 1.0767 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 -0.4718 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5047 -0.4134 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 1.1816 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 0.4931 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7019 2.0728 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2885 0.5242 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9835 1.7965 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8449 1.6458 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5572 4.0465 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 1.4003 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -1.2969 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -0.5879 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.0045 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.7478 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.4369 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -2.4280 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -3.7841 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -3.6421 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 1.1582 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 0.9020 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -0.8005 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -2.4495 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -4.0493 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 3.0863 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -0.7475 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 -0.8375 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 -1.3404 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 1.5329 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 1.3270 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 -1.4573 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1620 -0.9526 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 1.8988 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 3.0393 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2853 0.3031 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9347 1.6901 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 2.6532 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6278 1.3168 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4362 4.6957 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7720 4.5049 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2819 3.9937 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 54645138 > 1.2 > 1 16 4 11 23 24 3 9 20 18 7 19 14 22 6 17 8 2 5 13 15 21 12 10 > 44 1 -0.56 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.68 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.37 5 -0.36 50 0.4 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.31 8 -0.55 9 -0.42 > 12.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 1 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341D19200000001 > 99.7951 > 60.953 > 10533779 1 18337952265553392885 10674148 151 18113893910439885242 11181472 205 18333456443884091428 11475781 23 18201167580462683030 11497681 19 10951779564159939184 12013929 2 18343023277620119774 12144603 126 18040999570936724916 14394314 77 18260828198066703897 15439362 3 18340207380564969727 15461852 350 17632012056418519943 15890870 6 18408600337128179833 16087824 20 18335700508166835741 18335252 98 11025787692258038992 19302320 297 18186812374495648269 19315958 150 18337677425293163642 21362267 313 18410569575807745680 22149856 69 18334289882820383272 23522609 53 17532389736575166894 4017518 198 17346324838658317302 44389302 135 18335408051919047394 4756326 101 17561070406890397928 54039377 194 9871459929564669689 58260988 521 12685093678750789251 59521270 166 18409449198437924950 6009941 240 17676489483642401435 636775 8 8862941684399608921 6371380 46 18271239525642596690 6691757 9 18271816752004396227 99344 41 18411138034944002646 > 666.03 35.28 3.38 1.1 44.57 0.03 0.12 -28.08 -3.11 -9.02 -0.28 0.87 0.31 -1.78 > 1414.189 > 370.3 > 2 5 10 $$$$