49778181 -OEChem-04162412153D 45 47 0 0 0 0 0 0 0999 V2000 8.0274 -0.7734 -0.4197 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 1.8683 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 2.3077 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 -0.4185 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -2.1368 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 0.5256 1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 0.0626 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 0.7285 1.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.2265 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -0.3525 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -0.5176 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -1.0328 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -0.0475 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 0.6944 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.9357 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 1.0774 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -1.5415 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -1.2969 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 0.5523 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 0.9525 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -0.2969 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -1.6837 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -1.4217 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 -0.6368 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 2.8759 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 3.3986 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9725 -1.7250 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 -1.8705 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 1.0113 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.1382 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -2.3685 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -2.2145 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 1.3181 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 1.7838 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -2.6088 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -2.4209 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 3.2198 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 3.7372 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 2.5551 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 3.5727 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 3.2775 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 4.2968 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5806 -2.1143 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 -2.4100 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 -1.6364 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49778181 > 0.8 > 7 21 28 58 17 27 22 33 56 10 81 59 25 31 92 66 89 85 19 53 29 8 15 32 36 1 77 72 61 35 16 57 24 54 73 84 44 26 78 51 79 6 75 14 47 64 74 48 71 50 83 43 30 55 9 76 12 67 4 11 39 45 80 88 41 38 5 49 2 60 52 91 86 69 87 23 34 68 82 37 65 42 13 90 3 46 18 40 63 70 62 20 > 36 1 -0.19 10 0.05 11 -0.24 12 -0.15 13 0.12 14 0.08 15 0.71 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.19 25 0.28 26 0.28 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.23 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 9 11 12 rings 6 10 14 17 19 22 24 rings 6 13 16 18 20 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F78E0500000007 > 100.5527 > 50.751 > 10 15 8502374451647805111 10299344 5 18412545409938195723 10595046 47 18409449189098682937 10670039 82 18410007706962937481 11089746 13 18113903749740571856 11101153 10 18334579066451916221 11135609 127 18267300018894522268 11315181 36 17822015311541462771 11524674 6 15769773585543224551 11719270 70 17917991646865070846 12107183 9 17688303487254027499 12166972 35 18410575097575088817 12236239 1 18186800271055599139 13167372 99 18408887304840781736 13668630 136 16702306762489450174 13673619 4 17632573890645269289 13782708 43 17059484275068112759 14251752 14 18342737395215705194 14251764 18 18334856099878171482 14933364 13 18187083961818768199 15183329 4 18410294696666619658 15419008 47 17275095120207410929 15716309 27 11239997854041545198 1577012 14 18335701585548973265 17844677 252 18408330990099948024 18681886 176 18342167877866794697 19611394 137 17970081122353159355 21033648 29 15864058892919019652 21150785 3 18187081762811577139 21236236 1 18411981321997743737 21267235 1 18341611551823964931 21315759 40 18273216404414853179 21315763 28 18410292501774904910 221357 26 18273492399176980721 22224240 67 13262397777820971987 22956985 138 16985769510996585158 2297311 6 18201718462481174689 23198884 109 18260550017667551915 23522609 53 18128563568344587169 23536379 177 18408323263807333938 23559900 14 18268421512059002105 23569943 247 16662318491398309730 249057 3 18333734641700703430 3004659 81 18411981356557844858 34797466 226 16558751260508440128 4073 2 17749395922764876586 4197921 191 18334858328834062820 4325135 7 18412544310241867543 4340502 62 11527946751702248956 497634 4 18333728001533467125 54446538 1 18408041805646631844 59755656 520 18040147440387767691 9996256 80 18342174449567859083 > 509.95 22.69 2.53 0.88 3.67 2.17 0 -3.19 5.32 1.18 0.2 -0.37 0.23 -2.25 > 1108.964 > 281 > 2 5 10 $$$$