65063983 -OEChem-04192417243D 41 43 0 1 0 0 0 0 0999 V2000 1.9459 0.9241 -1.6609 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -1.6283 1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -1.8335 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 1.2464 0.2117 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6106 0.6612 0.8828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.3295 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5852 0.0923 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 0.9611 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.0240 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -0.9510 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 2.0219 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9330 -1.3388 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -2.2079 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 3.2832 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 1.1967 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 0.0029 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -0.0269 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -0.6465 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -0.7325 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -1.3376 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -1.3813 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.6996 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 0.3948 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 0.8724 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.2630 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 2.5888 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 2.7154 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 -1.1950 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 -0.2339 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 2.3694 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -2.9947 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -2.6118 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -2.0164 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 3.0446 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 3.9942 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 3.8122 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 -2.2848 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.6166 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7732 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -1.8472 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -1.9238 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 65063983 > 0.8 > 1 20 60 93 64 78 95 22 45 51 92 65 12 21 63 96 16 82 37 49 62 77 81 69 89 47 39 27 67 43 88 73 58 35 90 25 17 36 57 46 94 41 75 42 55 97 56 83 76 74 87 14 85 80 34 66 79 7 70 91 18 84 11 44 33 2 15 53 31 30 32 13 68 6 3 61 24 40 86 72 59 29 23 5 38 19 71 10 54 9 50 52 48 28 26 8 4 > 22 1 -0.08 11 0.45 12 0.66 15 0.2 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 37 0.5 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.57 6 0.06 7 0.27 9 0.27 > 5 > 9 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 12 anion 5 1 5 15 16 17 rings 5 4 6 7 8 9 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03E0CC2F00000001 > 44.7353 > 45.798 > 10062212 137 18408603643387925503 10616163 171 18336268929533720946 10968037 57 17988644137972287615 11046707 91 18408603626218703164 11370993 144 16128384718347318270 11552529 35 15912748613803616870 12346177 29 18340477881482689413 12363563 72 18342455971372322908 12553582 1 18341619260203629998 12596599 1 17489315238437401487 12633257 1 16988848297365512226 12707595 3 18337111275382845581 12788726 201 18267031561272634936 12892183 10 14620798210281486494 13140716 1 18412549799047035233 13544653 18 18411975892858427048 13583140 156 15051726478113942491 13965767 371 10519170142700739758 14178342 30 17060071371132142671 14251757 17 12468652611937409998 14576447 43 17676776413944618858 15209294 21 11455882538829411546 15880784 105 17561073726990138842 16752209 62 18115290190616109033 18186145 218 17095241444852807148 18915474 69 17968103006065486398 19141452 34 17989486312376076757 193927 3 18408611357186229262 19862831 5 17312821571980324696 200 152 17023470729546257012 20291156 8 18261116283167030796 20775530 9 17533789465979550867 21634736 98 17968386740094767948 21713013 43 16950564440942926379 21731516 1 18269839872914913037 22646028 28 18407759222852883692 232386 152 18409732854540746444 23402539 116 18114464457821219860 235170 7 14996289110605653490 23559900 14 18409726245229811968 23598288 3 18338809939591995605 23728640 28 18343021060815608315 238078 22 18261969491526959112 3004659 81 17894914018641331402 339767 52 18041268903513655026 46194498 28 15719964660004873495 463206 1 18338227262717036123 5281201 14 14057009278312694102 559249 180 18263638455451057997 5924683 9 17203315746030416071 602551 16 18202558463294545390 7970288 3 18337113457327465843 9709674 26 18338791350825572361 > 414.32 9.77 2.61 1.57 5.75 1.26 -0.23 -6.4 0.3 -1.82 0.16 0.02 -0.74 -0.61 > 876.748 > 236.2 > 2 5 10 $$$$