2837695 -OEChem-04182403493D 46 49 0 1 0 0 0 0 0999 V2000 5.5074 -1.3866 -0.1189 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -0.5951 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -2.8320 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -0.1947 0.6591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -1.0072 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -0.7577 -1.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 1.0355 1.2404 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3063 0.7432 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -0.5001 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 2.2036 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -0.4692 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.0721 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 2.0029 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.4908 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 0.4555 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -1.6898 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 -0.4673 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -2.2259 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -1.0365 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 0.1759 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -1.9694 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 3.0934 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 4.5814 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 4.3825 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -1.0164 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -2.7748 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1233 -2.1701 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 1.2005 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 1.5545 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 0.4923 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 1.0278 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 3.6577 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 1.4026 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 -2.4432 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 0.4262 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -2.7167 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 0.9168 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 -2.9173 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 2.9401 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 5.5854 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 5.2318 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9973 -0.5470 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -3.6733 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0819 -2.5978 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 0.1011 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -1.4279 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 14 23 2 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 26 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 2837695 > 0.8 > 1 4 9 11 5 6 7 2 10 8 3 > 43 1 1.45 10 -0.14 11 0.1 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.01 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.42 5 -0.49 6 -0.98 7 0.51 8 0.06 9 0.3 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 5 4 5 7 8 9 rings 6 10 13 14 22 23 24 rings 6 11 15 16 19 20 21 rings 6 12 17 18 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002B4CBF00000001 > 74.8604 > 40.615 > 10930396 42 18045752798232031720 10940486 97 18272370914823617935 11045515 52 18334292059166496293 11101153 10 18261685818186512764 11265709 11 18410296908558965801 11386260 185 18117536627017858661 11497681 19 18272938215774225438 12166972 35 17967817171116956022 12403259 226 18342451509550214064 12516196 113 18410011056731375811 12788726 201 18115581530963712299 13004483 165 18337944593881257515 13009979 54 18129955571755705825 13149001 5 17605281876854526219 13590594 115 18335143094589685409 13690498 29 18052557473358685286 13911987 19 17750252412036596462 14068700 675 18201720686799435009 14347332 77 18264203617766824194 14508225 48 18408601452722775277 14556957 393 17822875103511107516 14910302 57 17914068507819773118 14955137 171 18337962289346834355 15021287 119 18336841844596941289 15439362 3 18046907366592244141 15878777 1 14519134461906721833 15927050 60 17478048719097166932 16087824 20 18194683667134470105 167882 2 17973728270435417829 16992727 255 17751633261492384765 17492 89 18052815042927214391 17539 30 18263638464030923749 17686467 74 18410855499869583898 1813 80 18335973255400014769 18222031 100 18409444816843269786 20238998 120 18411976958047753041 20771845 65 18200595912253379441 21267235 1 18273220824242714715 21304303 172 18271812277017563241 21344244 246 18049162460286701092 21424621 283 8430598310568789766 21641784 216 18187943733184098644 22224240 67 10015864293404030867 23402539 116 18409165489339897802 23522609 53 18056231079024335904 23557571 272 18337675213363400446 23559900 14 18196925789974776867 249057 3 18411134750143048447 255183 313 17981906146155301209 283562 15 18261391079633185450 4280585 95 18336819870558083691 4353968 344 18265055744106107310 4409770 3 18047746006359495637 46194498 28 17898836097351420991 497634 4 17917439662088873128 5081480 168 17676758886140841293 5219985 9 18409446990239016211 5969126 39 18335697209320033932 6443956 14 18338794628138976249 6700243 42 17842588183398630148 70251023 43 18408040689355802218 7399639 24 18272355474463349786 9962374 69 18196929097316521967 9971528 1 18340197613591963185 > 532.82 12.85 4.85 1.27 2.16 6.99 -0.31 -16.92 -1.77 -0.27 -1.78 0.14 0.7 -0.75 > 1161.297 > 290.7 > 2 5 10 $$$$