69224316 -OEChem-04272400353D 50 54 0 0 0 0 0 0 0999 V2000 2.8680 0.7237 2.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 0.3392 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 1.5696 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 0.2385 0.8907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 0.0084 -2.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -2.2322 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 0.5818 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 0.3892 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 1.8043 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -0.3381 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 0.3808 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 0.1845 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.2079 -2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -1.7716 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 3.1501 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 0.5610 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 2.6154 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 0.1764 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 0.5480 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.3556 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 0.0230 -3.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 4.1483 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 3.8833 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -2.5862 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -3.5748 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -3.9620 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -4.4739 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -4.0891 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -0.4480 3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 1.5870 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.2074 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 3.3670 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 0.7139 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 2.3518 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 0.0258 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -0.1241 -4.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 5.1809 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 4.7163 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -2.1944 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -4.6342 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -5.5453 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -4.6696 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 -3.2650 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -4.7234 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.1434 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -1.1193 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -0.9672 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 1.4105 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 2.2917 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 2.0090 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 13 31 1 0 0 0 0 14 24 2 0 0 0 0 15 22 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 69224316 > 0.8 > 1 22 11 28 12 13 25 16 24 15 8 21 29 6 14 7 23 20 19 26 27 30 3 4 5 10 9 17 18 2 > 40 1 -0.36 10 0.23 12 0.31 13 -0.15 14 0.36 15 -0.11 16 -0.15 17 -0.18 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 0.14 29 0.28 3 0.6 30 0.28 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 -0.71 40 0.15 41 0.15 5 -0.62 6 -0.62 7 -0.05 8 0.05 9 -0.2 > 4 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 11 12 16 18 19 20 rings 6 3 9 15 17 22 23 rings 6 5 8 11 12 13 21 rings 6 6 14 24 25 26 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0420477C00000001 > 110.767 > 50.896 > 10064457 181 18265340508225679086 107951 10 18272087145817211332 11552529 35 18263628719155895386 11582403 64 17414681351189955201 11621639 254 12079230947126046691 11725454 13 17774713152334484933 12422481 6 17534898577206886090 12522641 24 17478341834021631217 12539773 59 17822562897721717883 12553582 1 17833581224256420495 12788726 201 18046084897096728591 12930653 34 18413389830404574958 13004483 165 18050282866898853475 13009979 54 17897455118873112358 13140716 1 18195257839324674153 133893 2 17398915346653833527 13583140 156 17988915709049448882 13965767 371 17751644234595729140 14178342 30 18336838536375117454 14856354 85 18267027352947762372 15064986 96 17467621607696290945 15131766 46 15176625291619953043 15219462 58 18053628578193324802 15230672 131 18192155889823059246 17980427 26 17764858105203375301 20600515 1 17982749746387933891 20642791 178 17395049476813847727 20681651 13 17678988644013804696 21421861 104 17111298966616778915 21756936 100 18271228513879374808 21796203 349 17323833391143884730 21814621 53 18130494307274271936 35225 105 18129644370535145426 469060 322 18265359273597471241 5265222 85 18120689905722555710 550186 7 18200886179086173460 6009941 240 18200593597872537818 81228 2 18055664895297812335 9981440 41 18191876621926386561 > 585.72 7.48 5.44 2.46 7.64 3.67 1.03 -4.45 -3.9 -8.01 -1.38 2.57 -0.38 -0.1 > 1319.099 > 309.8 > 2 5 10 $$$$