66900091 -OEChem-04232404033D 39 40 0 0 0 0 0 0 0999 V2000 1.1798 1.9889 -1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -2.5876 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -2.4741 -0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 1.7034 0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 -0.9485 2.1310 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7151 -0.7533 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 -0.1880 0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.5726 0.9339 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4734 -0.4798 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.3440 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.4496 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 0.0730 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.7205 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 2.2734 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 1.3540 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -1.9220 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 1.1425 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.9271 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 0.0770 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 0.5041 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.2883 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 0.4973 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -0.4333 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -4.0157 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 0.0320 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -0.5591 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 2.4289 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 3.3464 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -1.1968 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 1.4731 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 1.0988 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 0.3563 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -0.0267 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -1.4953 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.3999 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -4.3203 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -4.4207 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 -0.6538 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 1.0849 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 66900091 > 0.8 > 1 32 47 29 12 17 50 24 2 28 53 3 54 36 19 11 44 33 51 52 9 20 45 13 38 49 4 46 25 10 34 30 15 14 5 16 35 8 40 23 26 27 55 18 41 39 7 43 57 56 22 6 42 48 31 21 37 > 36 1 -0.17 10 0.12 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.63 17 -0.15 18 -0.15 19 0.13 2 -0.43 20 -0.15 21 -0.15 22 0.62 23 -0.14 24 0.28 25 -0.3 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.09 > 8 > 10 1 1 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 15 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03FCD07B00000001 > 91.2072 > 50.829 > 11578080 2 17913766386988050872 11646440 116 17631749243934371801 11719270 70 18410581687061969615 12236239 1 17967819344397125461 12403259 327 17846210090390385536 12553582 1 17968360317545731256 12592029 89 18409177597353488387 12633257 1 18273214222661274064 12839892 36 18410013213458572985 13140716 1 18268710695800414821 13533116 47 17748831838591948292 13540713 5 18052822734806869181 13551218 46 18335417924645067706 13692114 37 17988923431480619855 13726171 33 17908735017416120124 13862211 1 18410012169823841669 14251764 18 18411984693014347156 14466204 15 18342464690742295473 14617045 38 18410859833207190126 14866123 147 18340766048266873591 15042514 8 18338237184454843743 15048467 5 12391515265621201625 15537594 2 18040428889678466554 16110190 28 18337949095344392288 16728300 4 17823683179737711723 16994733 274 14907909245574783739 1813 80 17458350697966377820 19141452 34 18341327872779932270 20157964 124 13398638237991693644 21033648 29 17059759114589149066 21267235 1 18113903736919148680 21304304 249 18333735728068979371 21403212 168 18272650117688502791 21781051 124 18189640339302078883 21781055 127 17558861470613462672 221357 26 11602819099585999014 22224240 67 18202563982532878731 22956985 138 17974295322077754215 23522609 53 17606714398487722461 23559900 14 17988094386601242132 23569917 315 18342178903835048455 24893992 56 17988648524146266345 2838139 119 14908175322629475665 3472631 163 11095876090713897936 34797466 226 14057009350894374839 351380 3 17894907417429585056 46194498 28 13912330092596389406 465052 167 17894923952990468361 5104073 3 18198624521932036977 5207 217 10663816386577001533 5385378 56 18200327511410422419 54039377 194 17676486091599380386 56633871 153 18336819806344888930 58807428 26 18413109459424447903 602551 16 18341321259120984058 7226269 152 17775284954268452553 9953998 17 18271226310719024688 > 469.31 14.77 2.8 1.31 1.6 2.95 0.33 0.5 8.24 1.23 -0.96 -1.1 0.08 -1.47 > 1006.081 > 258.6 > 2 5 10 $$$$