54681789 -OEChem-04252423073D 47 49 0 0 0 0 0 0 0999 V2000 -3.5483 -2.0816 -0.4757 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -2.7776 0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 1.6948 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -0.6586 2.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -2.4811 -1.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -2.5563 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 1.3624 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -1.8727 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -2.4226 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 0.4497 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -0.9258 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.5422 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 2.7940 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 0.9327 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.4077 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 0.8947 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.8231 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -1.0222 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 3.3779 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.0076 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -1.3671 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -0.3143 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 0.4290 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 0.3361 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 2.4733 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.8227 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 1.7299 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.9635 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 2.9758 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 3.3186 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 1.9417 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -2.8958 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 4.4509 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 2.9204 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 3.2520 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 0.3540 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 -2.0742 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -2.1416 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -2.5770 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.0571 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -0.2229 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -3.0095 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 2.3909 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 2.2252 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 4.3365 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 4.3270 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 4.3921 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 54681789 > 0.8 > 1 73 5 59 25 70 3 9 55 27 44 52 82 11 92 36 66 29 20 37 49 53 21 17 41 64 90 15 39 2 6 88 28 13 65 72 79 43 58 68 40 7 89 80 77 10 63 67 35 81 4 8 50 84 30 34 16 46 23 19 69 45 74 18 22 14 56 71 31 47 26 42 87 38 60 24 91 48 51 33 75 32 86 61 85 76 54 12 78 57 62 83 > 38 1 1.45 10 0.12 11 0.03 12 0.03 13 0.3 14 0.62 15 0.05 16 -0.15 17 -0.15 18 0.62 2 -0.53 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 3 -0.57 31 0.15 32 0.15 36 0.15 37 0.15 38 0.37 39 0.42 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 5 -0.65 6 -0.65 7 -0.48 8 -0.35 9 -0.64 > 6 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 10 11 16 17 20 21 rings 6 22 23 24 25 26 27 rings 6 7 10 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 034260BD00000001 > 62.8289 > 52.04 > 10074138 170 14219655278717791571 10165383 225 18200602376616847257 10498660 4 18041541629726094127 11273773 38 17833268619277958229 11578080 2 17560222747628482840 13627175 23 18056487154150358217 13944108 23 16893412578188298581 14251751 93 18408598137435011389 14251757 17 18411699881048267312 14251757 5 18271242699475832273 14251764 38 18264484160556400376 14279260 333 18122344584844247302 14347332 77 18340761637229731775 14713325 29 18261684739585608795 14790565 3 17905893569620728149 14910302 57 17773584104586113135 15183329 4 18408887309019802070 1601671 61 18338514141157412518 17909252 39 18271810159286865170 19319366 153 17534345544216607891 21033648 144 18053959617203504474 21279426 13 18337395912109659654 221357 26 18339922713983634511 22393880 68 18412262839760343590 23559900 14 18272929419454083568 350125 39 18409169905172582155 3610482 184 18042426701847037756 44062 13 18343866610510512943 460360 51 17387947851220946858 46194498 28 18200599206124127766 508706 21 18114181968583517385 5252454 2 17896309217303514229 5281201 14 18340770441775064198 5283173 99 18410576167522501240 57527295 17 18114468877448784002 57527585 103 16880482755404894579 6287921 2 18188495794915915629 70251023 43 17913472817367765847 7399639 24 17837207439221038136 9709674 26 18337390572985230040 > 535.79 12.01 4.02 1.25 4.49 1.96 0.07 0.68 -3.46 -2.56 0.05 -0.37 -0.17 0.46 > 1141.604 > 299.6 > 2 5 10 $$$$