66871982 -OEChem-05052413543D 48 52 0 1 0 0 0 0 0999 V2000 2.3111 -2.9018 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 3.2489 1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.8869 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 0.8130 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -1.6486 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -1.7937 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -2.8032 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -1.9258 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -0.5510 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -0.1408 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -0.6336 -0.9018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6625 0.1486 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 1.0110 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.3924 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -2.9308 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 0.1561 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 1.8809 -1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 1.3617 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.3645 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -4.1569 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 1.0215 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 1.8721 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 2.3029 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 1.3057 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 2.2748 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 3.2191 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.1157 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -1.1113 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -2.8025 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -3.7951 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -1.1504 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 -2.8747 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -0.8924 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 1.2971 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.5017 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 2.5393 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 1.3431 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -0.3805 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -4.6209 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -3.8960 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -4.8855 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 1.0255 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 2.5354 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.2848 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 3.0055 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 4.0436 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 2.2951 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 3.4002 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 66871982 > 0.8 > 1 12 13 11 6 10 8 4 14 9 15 3 2 7 5 > 38 1 -0.57 10 -0.33 11 0.62 13 -0.15 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.06 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.1 28 0.1 29 0.1 3 -0.66 30 0.1 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.01 6 -0.2 7 -0.2 8 0.4 9 -0.09 > 4 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 5 4 9 10 12 13 rings 6 12 13 16 17 21 22 rings 6 14 18 19 23 24 25 rings 6 3 5 8 9 10 11 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FC62AE00000001 > 79.1503 > 40.763 > 10165383 225 18335435581060598781 10366900 7 18411422838499184445 10764073 3 13053190234618547853 1100329 8 17402897721893248336 11475781 23 16661469729331345629 11578080 2 18120124803488825827 11640471 11 14834193686459135384 11725454 13 18411695521624761477 12730499 353 18411706486955797333 12769317 202 18412539894873250652 12788726 201 16664045003573109531 13004483 165 16972783599782632850 13134695 92 17982714299664007646 13140716 1 18340479079836489568 13149001 5 18117286851997896623 13911987 19 18054258486856417558 140371 6 18050576140689192554 15230672 131 18260553360212405038 15295992 7 18270114759491257232 17974551 9 17751055064145852922 1813 80 17199955444911525526 18219364 16 18057053621006176672 20600515 1 17323210651425073058 20832881 197 17830740850655994351 21033648 29 18126281076620692808 22149856 69 17605857824503383629 22182313 1 17896058627779585411 23419403 2 18047788989743321643 23559900 14 18041854921267003182 238 59 18059573632831820468 3298306 158 18411143554309209734 35225 105 17397216944707305577 427121 178 18040154002764797961 495365 180 18342452647299744162 5265222 85 17972900322017503932 57527295 17 18269278954417544229 5845 1 11941551036522040044 5895379 119 16912848748253115881 7471813 234 17840854196935702364 7808743 9 17896043302819503604 81228 2 17186999238287576398 84936 182 18265045834793479089 90316 7 17183051982668758266 9981440 41 18267567177874219552 > 513.37 7.54 4.4 1.93 4.33 2.6 0.79 -5.67 -1.83 -3.26 1.44 0.02 -0.34 2.93 > 1135.929 > 276.4 > 2 5 10 $$$$