70680671 -OEChem-03292409513D 47 50 0 0 0 0 0 0 0999 V2000 -4.6128 -1.3572 -0.8452 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 2.8542 -0.2939 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.4957 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 -0.9543 -2.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -2.7644 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.5579 0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 0.8367 0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 0.3874 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -0.4246 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 -0.0885 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 -1.7851 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 -1.0997 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 0.8678 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -0.7088 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 1.4186 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 0.7054 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -0.4435 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.6191 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 0.5401 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -1.1961 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.1831 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 0.5456 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 1.1224 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -0.6138 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 1.1453 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.5020 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 0.1976 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -0.3769 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6134 0.9456 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 -2.1633 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -2.5863 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8074 -1.7063 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 -0.6554 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 0.9397 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 1.4224 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -1.2100 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -1.3102 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 1.1412 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 2.5074 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.1673 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 0.7287 3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 1.6228 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 1.0025 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.1068 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 2.0143 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -1.0810 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 3.2982 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 26 47 1 0 0 0 0 M END > 70680671 > 0.8 > 1 23 15 55 43 7 33 52 25 54 60 28 56 2 61 32 53 42 21 36 59 63 5 20 35 16 57 19 11 47 29 27 62 44 34 49 17 50 46 45 39 22 37 8 51 26 38 12 24 6 9 10 41 18 48 58 40 31 14 3 30 13 4 > 27 1 1.45 13 0.36 14 0.36 17 0.58 18 -0.01 19 -0.15 2 -0.08 20 -0.15 21 0.44 22 0.05 23 -0.15 24 -0.15 25 0.17 26 -0.11 3 -0.57 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.85 7 -0.49 8 -0.57 9 0.05 > 7.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 9 10 11 12 rings 5 2 8 21 25 26 rings 5 6 13 14 15 16 rings 6 18 19 20 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436805F00000001 > 47.5772 > 40.615 > 10 15 13686293613065360022 10291535 26 14979688671940056475 10299344 5 18409169909525526206 11315181 36 17917425454199875045 11315621 246 13190631576414157049 12107183 9 18341337716971789777 12236239 1 17917428765519654248 12516196 113 18410849972083266524 12592606 108 18410008858008709767 12596602 18 17560796680156170994 12760667 363 18334574642081005012 12821665 9 8358247146941836041 13073987 5 18198624534943714497 13673619 4 17894630349121339060 13685833 64 18260829294069367144 13690498 29 17822283557760621388 13782708 43 17603860118251897194 14251764 18 18272370888863812348 15021287 119 18409454699837636009 15064986 266 17386577856308202156 15183329 4 18334569148960446606 15301273 46 16774086155339146340 15361156 5 17967819396010183366 15461852 350 15913320308632368149 15537594 2 18187359918242915458 16120349 21 18341616992692830604 17093844 174 17203323412388796331 17780758 139 18273495672020850081 18608769 82 17022911167810349546 18927931 339 16732979843371183999 19489759 90 16773798112993273899 20567600 254 12103844540882519076 21130935 74 18271240625365272578 21150785 3 12035453839350075832 21267235 1 18334295353901998620 21365058 113 16732989747001676588 21403212 168 18341616967571925393 21521721 280 17894918460228417928 21585481 151 17917997166367388870 21792961 116 17604143732576164298 21859007 373 15266519322054702680 22288116 15 12829500241819160312 2303208 19 16950281840378764193 23081809 10 18201438137912439588 23522609 53 18193022454360114604 23559900 14 18116423924670095300 23569943 247 18264195938186295650 2748736 6 10447926179252353506 2838139 119 9511460030989224286 3004659 81 17894341190838116444 335352 9 18334568036906646677 3504750 166 17988073504607340655 444769 64 18407760322333077411 46194498 28 16588023529142615134 465052 167 18342173402107360446 5104073 3 18201441449231907273 5265222 85 15502951812837832442 5470011 282 17095530566058578878 559249 180 18272650164759245359 7226269 152 17632581522285553529 8863177 126 17677059065172663594 999808 66 17676212350993229538 > 510.22 21.03 2.29 1.51 27.65 0.65 0.33 -9.2 5.09 0.57 -0.24 -3.29 0 -1.82 > 1066.661 > 290.7 > 2 5 10 $$$$