51558302 -OEChem-03292405533D 58 60 0 0 0 0 0 0 0999 V2000 -4.3861 4.0498 0.4026 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 -2.5030 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 2.4421 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9225 -3.1535 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1425 -2.0638 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 0.4649 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 3.7211 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 1.6988 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 2.2548 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 3.2330 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -0.2907 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 3.1870 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 1.8118 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 3.6761 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 2.3009 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 1.7453 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.7396 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 0.2351 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -1.5598 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2623 -1.7777 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -1.1499 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 0.9110 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -0.3766 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 3.0762 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 -0.5083 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 -2.3034 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 -0.0337 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -1.3213 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -2.1344 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 -3.4094 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1546 -3.5569 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 -4.1888 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 -5.2162 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 3.5416 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.1197 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 4.4005 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 1.9586 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -0.0351 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 4.7092 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 1.2082 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -1.9834 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 1.3319 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 1.7259 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.5208 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -0.0947 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.2977 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 0.1107 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 -2.1742 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 -4.3827 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2447 -3.0429 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6242 -3.9206 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6122 -2.5887 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3811 -4.2550 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8743 -3.7550 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -4.6623 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2182 -6.0240 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 -5.6442 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 -4.7518 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 42 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 51558302 > 1.2 > 1 9 5 10 8 3 2 7 11 4 6 > 46 1 -0.38 10 0.12 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 -0.15 23 -0.15 24 0.5 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 32 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.43 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.55 7 -0.55 8 -0.55 9 0.09 > 12 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 11 18 19 20 25 26 rings 6 17 21 22 23 27 28 rings 6 9 10 12 13 14 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 26 > 0312B79E00000001 > 132.1451 > 50.787 > 10100884 174 18334576828937570194 10280341 67 7853288671159658926 10622 236 18408882958212864325 10693767 8 18335700597743496369 11273773 46 18335415756519968453 11497681 19 18334298635516080108 117089 54 18263371454973629851 11761917 116 18411143554335356422 11963148 33 18117839902832383674 12013929 27 18186803578011619334 12124843 1 17967529112430127759 12522641 68 16814317049092077500 12643181 29 18266175024371340564 13248334 5 17906174302127863401 1361 4 18339366378105658676 13974486 7 18409156728219342866 14344974 204 18341051814089895718 14428016 167 18340485660016881727 15152005 1 18339922714121557927 15347591 1 18410012139085142932 16067689 391 18188501262873481619 16067689 68 17917163706003116203 16989713 51 18115871789855821268 17492 89 18410012173813802021 18393751 57 17480281805513076024 19301676 85 18191587660990932011 19841028 212 18339359781531595467 2026 5 18335139778078458442 20609170 45 18340472458321740495 208703 8 18409163316033269578 20982279 24 17677631881615906963 21362267 20 18122903137052539490 21585483 132 18334566958353455586 22002106 203 18411128165288777586 23522609 53 18051171134882621129 23523788 1 17911207797233469593 23569943 247 18340209695958089491 23729417 116 18116718409842088524 24203241 11 18271517698349008774 24893989 43 17842289343441971374 24983565 74 18126275574852320511 25025965 108 17970622996786534754 25242607 90 18411979152986395194 3504750 166 18341618118824179673 397830 11 18130776851155370912 406291 66 18410012147679390786 439807 62 18409172112501299381 44280117 145 18264490590639277100 44389302 135 17901943051626209954 474113 269 18270674386004726415 4756088 132 17540810595111169626 54039377 194 18409173203053259734 5718773 13 18410576188522817808 5874358 3 17313648358197132984 636783 213 17843397647317234591 7970288 3 18338797948396401409 96874 4 18411139151318553190 > 644.55 30.96 7.01 1.13 28.03 2.75 0.08 54.22 -2.95 -8.19 1.46 -0.46 0.28 -5.61 > 1360.744 > 361.8 > 2 5 10 $$$$