60193829 -OEChem-04242405303D 62 65 0 1 0 0 0 0 0999 V2000 -10.6581 -0.9534 0.1604 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 0.9360 0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 -2.5914 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.3713 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6678 -2.6559 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.0454 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 2.4385 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 0.0111 0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 3.0155 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 2.2906 -0.8304 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -0.4424 -0.5971 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1964 1.7354 -0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4315 0.4462 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -0.4069 0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9638 1.8350 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 3.1136 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -1.2473 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 3.0221 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -0.5509 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 1.3310 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 1.2551 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -0.2353 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.2532 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4667 0.4229 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0996 -1.1361 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.0324 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 0.5609 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8384 0.1800 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4713 -1.3790 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 -2.0101 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -0.4167 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6966 -1.7023 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3407 -0.7210 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3087 -3.9493 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -1.4685 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 1.2834 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 0.5360 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -0.0165 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -0.8361 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 2.4137 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 2.3615 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 3.7647 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 3.5796 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -1.1923 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -0.9151 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 0.6857 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 2.3965 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 4.0153 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -3.1104 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.7325 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 0.6787 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 1.1274 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 -1.6833 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 -1.3070 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.5572 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 0.6923 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8642 -2.0801 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -2.9883 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 -0.1711 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 -4.5809 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 -4.4122 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -3.9190 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 32 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 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 51 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 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 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 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60193829 > 1.2 > 1 51 4 18 23 9 34 16 38 17 32 29 35 45 3 7 33 40 22 55 54 46 41 10 24 8 30 28 43 48 42 12 11 44 5 56 50 6 25 26 53 20 37 31 15 39 49 47 19 52 14 27 36 2 13 21 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 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 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03967C2500000001 > 85.4552 > 55.877 > 10190108 129 18334012796509542497 10258705 36 17968953001411083899 11409948 35 18408038494564417751 12013929 2 18334573530797558461 12107183 9 18059575832050631589 12144603 126 18059576949222384380 12166972 35 18113338579832293476 12592606 108 18413670227291571347 14114211 68 14707202202296151552 14216079 64 18411982455884661180 14347424 109 17917428782599933800 14675020 138 16200439073974734988 14725015 67 18412823561005501032 15198563 99 16732977583638457397 15264996 151 18043244649116549162 15301273 46 17531242886018216037 15419008 145 18059860524374910353 15538507 32 18335420110694829346 15840311 113 18041562554664848853 16664035 1 18343301483657733416 19301679 30 17917157074921406468 19315958 150 18264208187512014448 19841028 212 18410572890758048842 20105231 36 16732983150580340257 21057603 307 17458923603917736068 21130935 74 18196370536396755083 21150785 3 11169909494229998701 21895431 317 18272650139100861311 22899556 56 16987162609002820120 23569917 315 18262804107586120579 23569943 247 18411133610985588171 2835820 83 18338235939442569490 3525247 94 18341888659178203799 437795 160 15195277669213708831 437795 51 17603865606930399955 439807 62 18334014991364087150 46194498 28 17458343079238149020 4756326 101 13110963081242264699 54039377 194 18410857617309715446 6201320 215 18059017178046273529 > 644.05 32.34 3.36 1.1 36.48 0.27 0.15 -25.09 -4.55 -8.37 -0.29 0.88 0.29 -1.32 > 1372.723 > 358.2 > 2 5 10 $$$$