213053 -OEChem-03282409233D 38 40 0 0 0 0 0 0 0999 V2000 -4.1314 2.8773 -0.0051 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 -0.9468 -0.0598 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -2.5441 1.9962 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -3.7117 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -2.3621 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 -0.4232 -1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 2.1871 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 3.9683 0.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.5222 1.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 1.7058 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.4487 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 0.3086 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -0.0221 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 2.0160 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 0.1554 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 3.5481 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 2.8265 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 1.2774 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.5832 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -0.4597 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.2741 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -1.8109 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -1.6250 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -2.3935 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -4.6408 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 3.0176 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.2955 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 4.1964 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.7345 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -1.5778 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -0.0188 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 0.3110 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -2.0726 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -1.2398 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 0.0859 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -4.5843 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -4.4475 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -5.6480 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 213053 > 0.8 > 5 14 10 13 11 8 3 6 12 1 9 7 2 4 > 35 1 -0.12 10 -0.2 11 -0.02 12 0.05 13 -0.01 14 -0.15 15 -0.15 16 0.04 17 0.35 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 0.08 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.42 35 0.42 4 -0.36 5 -0.65 6 -0.65 7 0.33 8 -0.57 9 -0.98 > 4 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 7 8 16 cation 5 7 8 10 16 17 rings 6 11 13 14 15 18 19 rings 6 12 20 21 22 23 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003403D00000005 > 71.5995 > 40.614 > 10483366 6 18341032057556449215 10616163 171 18411704249241159782 107951 10 17824557270233751843 11014199 57 18196373847416172286 11578080 2 17559945683805205529 12363563 72 18267018534541497230 12553582 1 18194970870335984718 12788726 201 18335692811236638867 13004483 165 18339360893833303067 13140716 1 18411138056176434664 138480 1 16394089107527886471 13911987 19 17179691870666053172 14251757 5 18338525140304926692 14659021 117 18338498829477865274 14790565 3 17979641126042251720 14844126 61 18409440371699915770 14866123 147 18413106139773307207 15042514 8 18410859837227759937 15131766 46 16010755752083704212 15422964 175 17908410699923866453 19591789 44 17618222802047858748 19930381 70 17617937371475145507 20028762 73 18273495664111540557 20775438 99 17191459862841299959 20775530 9 18119244219082076062 21133410 171 17473764832955278606 21133410 221 14081995318861057714 21133410 52 16760827440988376270 21452121 199 18192137420666536480 22849339 104 18269012911279557270 23379529 103 18199199545519134086 23559900 14 18341888564150813768 23598288 3 18263380186272467813 23728640 28 18339078168762561993 3383291 50 18340481184565838323 463206 1 18046626990863651082 5309563 4 18051415363870551918 532947 4 17404866947218082271 5364581 5 18198881739751670632 5385378 56 17259909516209539945 613672 6 18124573526140382574 70251023 43 18049156975988289763 9709674 26 18270680857866150958 > 480.38 8.66 5.27 1.15 13.69 1.81 -0.12 2.8 -0.01 -6.64 0.25 -0.24 0.66 -0.32 > 1033.489 > 271.3 > 2 5 10 $$$$