56589033 -OEChem-05072401233D 54 59 0 1 0 0 0 0 0999 V2000 -3.4282 3.9508 -1.4613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 1.5754 2.0846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 2.2149 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -1.6043 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -1.2532 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 2.7444 -0.2227 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8051 -0.3608 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.6002 0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4228 0.6402 0.5112 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 -0.2940 0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 0.9798 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 0.8759 -0.9140 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1412 -0.8357 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.9554 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -2.6903 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -2.2656 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -3.1928 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 0.7418 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.4697 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.2587 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 3.7360 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -1.0922 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -3.5655 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -2.1929 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -3.4113 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 0.1738 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 0.2539 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 1.3172 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 2.5405 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 1.4772 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 2.6205 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 1.8985 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 0.9488 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -0.0638 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.7545 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 1.6974 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 0.1994 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -2.8074 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.2918 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -4.2085 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.2266 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 0.5952 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.4543 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 0.9740 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -0.2690 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 4.5554 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 3.3232 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 4.1754 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -4.5221 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -2.1136 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -4.2532 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -0.6335 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 1.2616 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 3.5746 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 54 1 0 0 0 0 M END > 56589033 > 0.8 > 1 6 5 3 7 4 2 > 33 1 -0.18 10 0.48 12 0.28 13 0.57 14 -0.33 15 0.3 16 -0.18 17 0.18 2 -0.18 20 -0.15 21 0.27 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 0.18 31 -0.15 4 -0.57 42 0.27 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.64 7 0.03 8 0.27 9 0.06 > 2.2 > 9 1 4 acceptor 1 7 cation 1 7 donor 5 3 6 8 9 12 rings 5 7 14 16 19 20 rings 6 19 20 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 5 10 14 15 16 17 rings 6 5 8 9 10 11 13 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7AE900000001 > 77.555 > 46.046 > 10165383 225 18272941497102644993 10670039 82 18338232777564982828 12107183 9 18338788997447498482 12390115 104 18202572774246933851 12422481 6 17968931968728270204 12925494 130 18048028580853855669 12978246 48 18338230441045193137 13540713 5 18340751698670517099 13583140 156 17242718802564608307 13617811 41 17834093613859796151 13944108 23 17255955672348442053 1454969 45 18413106178870910183 14790565 3 18411419509751732883 14840074 17 18187652427096202013 14950920 106 17095514046653964321 15001296 14 18337105773609361232 15021287 119 17822280263525635146 15081414 286 18125721180072007338 151778 21 18338230470861498441 15183329 4 18410290333259363454 15297060 5 18131074826910258946 15320467 1 18410286999790917381 16992727 255 18335153024912757396 18393751 57 18336837399395739875 19611394 137 17897742074839841499 21120745 212 18054787553965593135 22393880 68 18343020042876554844 23559900 14 17917147183275055630 24771293 8 18339058460249950202 24771750 20 18128832862314219655 249057 3 18269836424330974462 338550 245 18334293137435415652 3552219 110 17700428141994023723 469060 322 17975144450418517123 50677037 204 18044935924726520380 5081480 168 17270897038820460607 508180 173 18341343275181730072 5104073 3 18261666073441125218 5252454 2 18343016688502159993 6058803 2 18268128993952058282 6608658 132 18052526970025669439 6700243 42 17482024484155139255 7808743 9 18411980282314763267 > 615.02 14.61 4.98 1.29 1.34 0.18 0.1 11.64 2.09 -1.61 -1.44 -0.94 0.41 -1.81 > 1356.833 > 334.9 > 2 5 10 $$$$