5490064 -OEChem-04252407063D 49 52 0 1 0 0 0 0 0999 V2000 1.1573 -2.6276 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -0.7556 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -2.5303 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -1.2351 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 -5.1458 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.7238 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -2.2393 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -2.4572 0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 1.5015 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 3.2613 -2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 4.6743 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.6298 0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0212 -1.2765 0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1564 -3.5087 0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5290 -1.2648 -0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6922 -4.3642 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -0.1861 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 1.1134 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.0501 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -0.3990 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 0.9603 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 2.0455 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -1.1271 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 1.6017 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 2.2188 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 2.7548 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -0.4835 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.8781 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 3.1008 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 3.6368 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 3.8098 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -3.0373 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.4409 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -4.1425 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -0.6939 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -5.0339 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.7499 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.9310 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.3766 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -5.7257 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 2.6628 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 1.6753 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 2.6305 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 -1.0430 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 4.1827 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -2.7970 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 2.4394 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 3.9062 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 5.0735 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 28 1 0 0 0 0 9 47 1 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 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 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 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 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 M END > 5490064 > 0.8 > 1 50 69 52 35 59 72 51 40 16 66 46 61 68 56 63 73 54 15 62 57 25 70 71 60 47 41 43 48 55 65 8 53 23 38 45 36 67 27 19 44 3 6 64 9 30 13 11 34 4 42 37 31 10 33 14 26 24 12 5 58 18 32 49 17 22 28 20 29 39 2 7 21 > 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.09 18 0.05 19 0.47 2 -0.36 20 0.09 21 0.08 22 0.03 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.68 30 -0.15 31 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 5 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 6 17 18 19 20 21 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 162 > 0053C59000000001 > 97.8889 > 91.44 > 10050765 1 18409162247715242371 10190108 129 17618517918553832563 11045515 52 17974574593624933156 11963148 33 17612867506438915835 12422481 6 18044069428064637360 12788726 201 17757558447691238434 131258 43 17913512163626546598 133893 2 18263381255535078889 13540713 4 18186522121016533147 138480 1 18339360760388564896 140371 6 18341334370822715307 14508225 48 17979917111912763703 14725015 67 17405422201123904895 14790565 3 18049440645218697416 15081414 286 18268719311705446203 15230672 131 18120089753216615744 15420108 30 18123730201095807856 15439362 3 18408599271201564485 15664445 248 18271537390341050806 15927050 60 17980478185872675292 1813 80 18194960734450380769 18681886 176 18413388727094261218 20028762 73 17117488113195882671 20600515 1 17760898802286122872 20642791 239 18042991812279868964 21033648 29 17839454841131748369 21120745 212 17695366788980086252 22393880 68 18269003153076924213 23366157 5 18113894979006072273 23557571 272 17907565940012906290 23559900 14 18411131424888756707 24771750 20 18263092148390680469 255183 313 17259641750672674587 3004659 81 17971758774305806078 3298306 158 18196376037843939108 38695281 34 18268425922562906592 5265222 85 17759530258956720892 59755656 215 18335698372950982636 6669772 16 17984993836893747636 81228 2 17834121844568783994 9981440 41 18047187728971653785 > 573.4 9.33 6.63 1.28 14.86 0.79 -0.03 -0.57 -1.81 -10.76 -1.1 -1.22 -0.06 0.56 > 1269.86 > 305.5 > 2 5 10 $$$$