60386165 -OEChem-03282411573D 58 60 0 0 0 0 0 0 0999 V2000 1.6167 -1.6878 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 0.9080 -2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 -1.8016 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 -0.3181 -0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.0457 0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.9429 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -0.2082 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 2.3123 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -1.1974 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -0.8392 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 3.1822 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -0.7648 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 2.7147 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -2.5486 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 -0.6343 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -0.7034 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -0.8412 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 4.4544 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -1.6835 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 3.9869 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -3.4673 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -1.3220 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 0.0448 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 0.1743 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 -1.1924 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.4445 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 4.8566 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 -3.0348 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 1.5073 -2.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3739 -1.0501 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -1.2994 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 0.6538 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 0.9778 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -0.5500 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 0.7586 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 2.8897 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 0.2856 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 2.0663 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -2.9012 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -0.4175 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 -1.1196 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 5.1328 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 -1.3463 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 4.3021 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -4.5193 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -1.9095 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 0.5347 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 5.8479 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 -3.7499 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 2.0456 -3.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 0.7545 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.2515 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1676 -1.6671 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -0.1397 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6612 -0.7951 3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 -1.0626 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 -2.2967 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 -1.2831 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 13 38 1 0 0 0 0 14 21 2 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 18 27 2 0 0 0 0 18 42 1 0 0 0 0 19 28 2 0 0 0 0 19 43 1 0 0 0 0 20 27 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60386165 > 1 > 1 76 32 56 54 67 69 65 83 55 81 22 57 26 27 30 41 36 75 51 38 64 50 47 59 73 24 17 31 61 84 5 25 62 39 66 21 49 46 42 28 6 14 12 77 11 18 35 53 7 34 10 33 82 45 63 68 60 72 15 9 13 16 71 4 48 52 3 40 29 44 74 79 58 8 80 2 70 37 23 78 43 19 20 > 45 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 0.44 7 0.44 8 -0.14 9 -0.14 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 22 23 24 25 26 rings 6 8 11 13 18 20 27 rings 6 9 12 14 19 21 28 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 03996B7500000001 > 121.5407 > 35.532 > 11331351 85 17631744750697096584 11991303 11 17615699431858970476 12166972 35 18059852874404496875 12422481 6 16988002670161055388 12788726 201 17904750086428297664 13673619 4 18041008349285616035 13782708 43 18187085083264616659 14114211 80 17182800185985667493 14955137 171 18412266120667218182 15021287 119 18202289082882170195 15081414 286 18412542150306146216 15183329 4 17531529776469048222 15419008 47 18114186319628085637 15629462 23 18193283987565364330 16067689 391 17837763431418014278 17909252 39 18411140221557090624 1813 80 18060146401528776062 20775438 99 17980457259864244398 21033648 29 17459179850151060257 2132832 1 17988373606292692328 221357 26 18261387832289587431 23536364 44 18191301581302033396 23559900 14 18410291449560964251 24771750 20 17901402404709488348 4144715 1 18261965149478391571 437815 12 18410011009444057175 508706 21 17531507842519259741 513202 73 17771350773395623678 5969126 39 18198904713557564182 613672 6 18267847437902660314 6823239 73 17458057205144054669 > 609.51 16.67 5.04 1.95 10.83 7.48 0.7 -16.81 4.03 -8.75 -1.01 2.97 -0.4 2.77 > 1297.419 > 339.5 > 2 5 10 $$$$