60193775 -OEChem-04232417233D 68 72 0 1 0 0 0 0 0999 V2000 -3.0078 -0.7264 -2.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 0.3666 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -0.8474 -1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1904 2.7657 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -2.1323 1.1712 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7645 -1.7258 -0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -1.0166 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 1.6609 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -2.7539 -0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0445 -2.7596 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 -1.7100 -1.1348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2419 -1.9389 0.1366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9982 -2.3963 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.9296 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -1.8967 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -0.7309 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -2.8964 2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -1.3947 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -1.0006 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.3945 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -0.6072 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 -0.0259 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.4326 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 0.6613 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8082 2.0636 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 2.9001 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4502 3.3396 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4628 3.8912 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 0.0591 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 1.5900 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 0.8430 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9149 2.3740 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 2.0005 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 3.9357 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -3.7323 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -3.7868 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.6976 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -2.8369 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -3.2933 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -1.7507 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -2.7589 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -2.0328 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -2.3839 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -2.9944 3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -3.9022 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -1.5304 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.1841 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -1.9605 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -0.8678 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 0.6936 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1469 -0.5459 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 -0.1108 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 1.0893 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5589 1.3019 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2363 2.2823 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 3.2423 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 2.8107 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6397 4.0546 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4074 3.1218 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 3.9458 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1243 4.8980 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.8423 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 1.8988 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 0.5465 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 3.2604 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 3.6849 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 4.6518 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 4.4227 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 60193775 > 1 > 1 34 18 30 12 32 28 37 31 36 11 6 10 29 8 23 5 22 21 16 9 33 35 7 14 26 15 2 20 25 17 19 3 24 13 4 27 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.36 46 0.15 47 0.15 48 0.37 49 0.4 5 -0.81 6 -0.47 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 -0.81 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 5 8 25 26 27 28 rings 6 23 29 30 31 32 33 rings 6 6 14 18 19 20 21 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BEF00000001 > 94.7496 > 66.443 > 10280341 67 18271514403819228904 10533779 1 18410847763600723385 10740516 88 10087630542546714397 11135609 201 18260821584328881389 11421887 103 18188479182484341261 12522641 68 18202282528309280183 12895837 130 18342737467955732477 12975358 362 18191613945921849121 13248334 5 18122624946691783299 13782708 43 9654760481681841784 13947930 73 11602833405726735665 14359421 15 12175626153054831101 14394314 77 18260547856962314372 14428016 167 8934991560883154457 14705955 166 16226319340283957709 14931854 50 16845575292320531249 15131766 46 18340195375449751994 15198563 99 17769924998946521135 15238133 3 18040444299562220958 15347591 1 18411700984787316711 15350500 55 18410012134741734957 15510800 12 10087629395351999069 15803439 3 16630807711984789599 16120349 189 18342739623955585519 16994733 274 18343292657362289459 19438510 23 18334575745808433795 2026 5 10880004553164121276 20691028 202 18336543940816961088 21033648 29 18114193995241409435 21298829 104 18409168805292254349 21756936 100 18264767830213816186 22122407 14 18188217618478966688 22393880 68 15769493248669835278 22899556 105 12607408758859946309 23559900 14 14332848283459368682 24180151 46 15719390578134614769 24771293 8 18334014999817118965 25025965 108 11958637512297246156 270888 7 18410575084837269331 2748736 6 18410572864719206193 2838139 119 18271519900764670858 3862424 121 12175036888200412909 3918712 181 18262796238894628833 392239 28 14418417736259903194 393628 194 18408886273891012325 406291 66 9079113358470534577 4169191 19 18338232670914188169 44802255 64 17846223314188956911 474113 269 11314607463025758673 5104073 3 15286452428900290674 5372103 7 18411982434357668425 5718773 13 9295289434649635025 58260988 647 9943508736188953879 6201320 82 18341629100148726913 6327066 14 18342176673922919182 636775 8 8358271362816952792 6698420 124 18113335341126720482 70251023 43 10951759785577812427 > 656.3 24.28 4.68 1.82 6.39 3.35 0.52 41.97 -0.57 2.2 0.17 0.5 -1.43 -1.14 > 1414.385 > 365.6 > 2 5 10 $$$$