49835877 -OEChem-04252413283D 38 40 0 0 0 0 0 0 0999 V2000 -5.1073 0.2628 0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -1.7509 0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -0.8927 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.2229 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -0.9641 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 1.1856 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 1.0770 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -0.1039 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -0.5351 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -0.8357 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 2.4187 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 2.1446 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 3.5025 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 3.3658 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 0.0807 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -1.5689 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -0.3370 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -1.1449 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -1.9868 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.3708 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 -0.2154 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.1087 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -0.1467 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -1.7651 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 2.5418 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 2.0422 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 4.4634 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 4.2230 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 0.8844 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -2.0589 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -2.7913 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -1.7447 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6879 -0.0492 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.2620 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1184 0.3729 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8096 -2.5798 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 -1.2150 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -2.8248 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 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 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 49835877 > 0.8 > 1 35 10 55 27 43 46 45 40 5 41 47 36 26 49 39 54 23 57 21 7 48 51 4 2 11 37 34 38 32 29 52 8 53 24 42 18 20 56 6 3 14 31 50 28 17 15 44 30 9 16 12 25 22 19 33 13 > 29 1 -0.36 10 0.32 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 0.28 22 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 0.31 5 -0.71 7 -0.15 8 0.23 9 0.05 > 5 > 6 1 1 acceptor 1 3 acceptor 1 5 acceptor 5 4 5 6 7 8 rings 6 6 7 11 12 13 14 rings 6 9 15 16 17 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02F86F6500000001 > 58.8642 > 30.539 > 10411042 1 18336264548846121768 10906281 52 18044659930734402560 11045977 3 17822299028649448955 11265709 11 18409729530736822892 11578080 2 17914867998644331505 12107183 9 18342181025463229641 12236239 1 18273214227240993779 12553582 1 18263066769576809546 12788726 201 18043807589894259562 12841375 25 18408885114201498608 13009979 54 18202289125541660835 13533116 47 18124871511598944551 13590594 115 18336268959577769881 14178000 29 18413102883787176846 14739800 52 17273408589561402153 14955137 171 18409739451779207803 15042514 8 18049439249765224136 15081414 286 18262797487827934588 15442244 35 18412543245190276025 15475509 8 18056222213847339543 15527383 91 18411700988944088225 16087824 20 18048314453987782517 17492 89 18195806499664289663 17818456 19 17989214737341454505 1813 80 18411989031194884894 18186145 218 17968085482467212427 18222031 100 18339066142780487938 18643901 69 17987246538962061390 19141452 34 17988638592747651615 19784866 140 17895473622847176874 20645477 70 18191572250083030807 20739085 24 18336270114818061457 20832881 197 18261114058273602083 21041028 32 18409166584683360053 21267235 1 18409454669973045843 21478907 32 18192427468450561410 21503847 285 18335138726312091601 21781055 127 16772421494333643547 22182313 1 18190433057469074620 2255824 54 18264201572971630738 22849341 161 18339935856530774033 22950370 63 18409450267431347466 23352939 185 18341902883450160768 23402539 116 18338510842622867070 23557571 272 18198906912411994998 23559900 14 18270111434922377819 23566358 27 18191308379997632615 23598288 3 17756129103891346506 23598291 2 18270673294307637799 23622692 88 18273214179927788103 2748010 2 18191558948717384804 312423 11 18196933486434812927 314173 85 18338221700828573538 335352 9 18411417281196352605 352729 6 17256505445214480816 4409770 3 17974840675280684268 474 4 17828759883075027317 5104073 3 18129949004656128507 53777708 50 18125719243374157319 7364860 26 18267862976883691216 7970288 3 18335975390005185610 84936 182 17695345167751357945 8863177 126 17822869704917051499 9709674 26 18118962739963197043 9841814 1 18042106774175981272 9971528 1 18340759429373461328 9981440 41 17259050222022943321 > 425.18 11.32 3.27 1.02 4.37 3.15 0.07 -8.67 -1.48 -3.57 0.96 0.29 -0.26 -0.84 > 927.503 > 234 > 2 5 10 $$$$