54783241 -OEChem-05072403503D 48 49 0 0 0 0 0 0 0999 V2000 -4.2304 1.0327 -0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -1.3265 -2.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 1.0897 2.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.2504 -1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 0.0447 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -1.3720 0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -1.2512 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -0.0737 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 2.3001 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -1.0128 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 3.3065 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -0.4601 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 -0.2588 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -2.1371 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -0.8342 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.9852 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.2450 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 4.6816 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -0.8300 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 0.4221 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -0.6258 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 -1.3833 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -2.3223 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -0.1078 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 -0.3668 -3.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 2.4756 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 2.2343 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 2.6160 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 2.9510 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 3.3685 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 0.4592 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 -2.9043 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -1.5153 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.6299 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 5.0710 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 4.6480 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 5.3847 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -0.2297 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1850 -1.5293 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -3.2010 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -1.8334 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.6905 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.1199 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 0.5437 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.7968 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 2.6695 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 2.9249 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 2.9570 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 54783241 > 1 > 3 10 23 13 22 14 19 15 8 16 7 20 21 12 11 5 2 9 18 17 6 4 24 1 > 32 1 -0.36 10 0.09 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 19 0.09 2 -0.36 20 0.09 21 -0.05 22 -0.15 23 -0.15 24 0.54 25 0.28 26 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.4 5 -0.57 6 -0.41 7 -0.52 8 0.08 9 0.28 > 9 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 12 16 17 19 20 24 rings 6 8 10 13 14 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0343ED0900000003 > 84.6679 > 52.287 > 10670039 82 18187654556940447628 10912923 1 16660364791888957107 11059845 2 17466475959741129960 11135609 149 16700343993275338382 11135926 11 16415193512485958604 12107183 9 17465083956598094587 12236239 1 16370728157925289551 12390115 104 18267029354328935313 12403259 415 18273217495115162659 12596602 18 17240755203219002217 12616971 3 15791724204834800171 12664476 115 18272652350591747936 13073987 5 18260821579923287570 13533116 47 15697730250506886198 14341114 328 16877942732683227995 15081414 286 17846781853579989896 15183329 4 16415481549376430862 15419008 47 18343025510249091153 17844677 252 18408888451127330704 19377110 9 16877940537949314451 20645477 70 16988567892363471398 21033648 29 18059561486870016665 21033650 10 18116170907993427650 22061861 79 17418098697748512726 22956985 138 17104535832387970467 2297311 6 18335150804103252895 2303208 19 18200888343307059407 29717793 49 14620525544957881114 3882209 13 16549195087314459374 46194498 28 17989213663847543556 5104073 3 18115010914525563258 5283173 99 18340200804515768096 90127 26 18272930505537392631 9849439 229 17758109303476138197 > 495.76 18.04 3.34 1.96 5.27 5.48 -0.82 0.79 1.69 -6.56 0.15 4.3 0.12 4.2 > 1037.613 > 279.6 > 2 5 10 $$$$