45906931 -OEChem-05052420263D 43 45 0 0 0 0 0 0 0999 V2000 1.0436 -1.3670 -0.8916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 1.3320 0.1859 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 0.5233 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 2.0585 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 0.4496 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.2142 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 -1.8656 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 0.6716 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 0.5776 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 1.3479 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 1.3951 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 0.5098 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -0.8507 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.0988 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -0.1456 1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 0.7219 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 -0.1519 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -0.1379 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 1.0314 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -1.7178 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.7592 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 0.1517 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 -1.2054 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -0.6313 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.3986 -2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 -2.0239 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 1.9994 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 -0.6663 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.7436 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 1.4974 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 2.0898 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -2.7797 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -1.4060 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 -1.2232 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0259 0.5349 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 -1.8745 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 2.0874 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 0.5045 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.1289 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 -2.7008 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1107 -2.1910 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 -2.8978 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6521 -1.1367 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 24 2 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 40 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 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 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 45906931 > 1 > 1 52 2 44 39 48 14 18 46 13 12 16 33 35 28 8 49 51 34 26 50 54 36 31 23 41 56 11 17 43 29 55 38 19 9 4 53 40 45 32 47 10 21 30 24 15 20 25 3 37 22 42 5 6 27 7 > 35 1 -0.14 10 0.08 11 -0.15 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.18 17 0.33 18 0.19 19 -0.15 2 -0.08 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 0.57 25 0.28 26 0.3 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.36 40 0.37 5 -0.57 6 -0.57 7 -0.73 8 0.03 9 0.08 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 12 13 17 rings 6 12 13 19 20 22 23 rings 6 8 9 10 11 14 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02BC7BF300000001 > 83.8381 > 40.68 > 10 15 14045738227481561450 10299344 5 17989210351726034443 106641 1 17418091036307357650 11135609 99 17488457663346246095 11181472 205 13190609504551043494 11315181 36 15574726793458499996 12082328 90 18202000984591479693 12166972 35 18343024402411571496 12236239 1 17131838629654722672 12616971 3 16415473861643759096 13540713 4 16807871007807773985 13540713 5 13684863208746845625 13668630 136 18202569449662528894 13885169 127 18343304726278803569 13914758 101 13334729124505530588 14118638 360 16950558835809937568 14178184 131 17416963018993188695 14251764 18 17632579353305689986 14294032 229 16588855756266140493 150020 25 18334005099769685213 15142383 8 8214142963300082318 15183329 4 15719396114236130768 15198563 99 17458334222820367477 15419008 47 18040432196313414852 15461852 350 18259707791808252422 15537594 2 15841267064894735556 18335252 98 17489594467051303398 18603816 31 17703219729018125967 19489759 90 17313109635558453168 20105231 36 14908189663646479220 21033648 29 18336817629408412864 21130935 74 17845378756742546634 21150785 3 18040716970013924886 21267235 1 16630531738861073848 220451 1 14979954740742274044 23035841 295 15123507004022627768 23559900 14 17604155938024335272 23569917 315 17703239429833042590 23569943 247 17055020017631798638 23576562 1 15141821659744197567 2838139 119 12468354678947265751 3009799 131 15285357331744559709 4093350 32 11097843104226350808 4325135 7 18272934929274573327 437795 150 17169554228568826571 5104073 3 13541642867846951374 563151 97 15719943628251371449 59682541 35 16558746836644808314 5969126 39 18333446539410276197 59755656 215 17821728325404546850 > 513.22 24.4 1.8 1.29 0.09 0.31 0.17 11.29 4.61 -1.07 0.55 -1.77 -0.33 0.57 > 1080.923 > 291 > 2 5 10 $$$$