23098765 -OEChem-04242405513D 60 63 0 0 0 0 0 0 0999 V2000 2.7507 -1.5174 0.3571 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 0.4819 -1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -0.5500 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 0.6185 1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9720 -0.5680 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 0.4542 -1.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -0.0100 -0.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -2.3916 -1.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 1.5771 -2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 2.9107 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 3.2258 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 0.0209 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -0.2325 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -1.1333 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -1.7714 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 2.8093 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 3.9339 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -1.4496 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -0.5576 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 3.1006 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 4.2253 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -2.0372 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -0.2528 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 3.8085 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.8657 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -0.8405 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 -1.7328 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 -0.5338 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -2.0475 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -1.3833 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -2.8972 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 -1.5701 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 -2.5651 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 1.1756 2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5886 -1.4348 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 1.6067 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 1.4117 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 2.9094 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 3.7158 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -2.6110 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 2.2616 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 4.2616 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -0.1322 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 2.7774 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 4.7765 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -2.7294 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 4.0394 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -2.1899 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 0.3857 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -2.3146 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 -1.1245 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0838 -3.8173 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 -2.5751 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 -1.4609 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 -3.2266 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 1.8559 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 1.7736 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 0.4046 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4009 -2.4207 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -3.0969 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 35 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 25 1 0 0 0 0 8 35 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 22 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 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 35 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 23098765 > 1 > 2 50 52 3 25 29 20 18 19 39 64 53 74 69 67 65 54 30 36 24 58 45 31 23 61 55 49 46 56 62 22 43 7 32 33 48 51 8 76 44 26 71 14 16 13 68 12 34 35 41 9 10 75 47 38 63 70 11 1 73 37 40 66 15 59 60 42 57 72 27 4 5 21 6 28 17 > 51 1 -0.24 10 0.14 11 -0.14 12 0.62 13 0.65 14 0.12 15 -0.18 16 -0.15 17 -0.15 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.18 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.34 33 -0.15 34 0.28 35 0.57 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.15 59 0.37 6 -0.42 60 0.37 7 -0.63 8 -0.8 9 0.3 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 12 13 14 rings 6 11 16 17 20 21 24 rings 6 18 19 22 23 26 27 rings 6 25 28 29 30 31 33 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0160758D00000002 > 110.8379 > 45.685 > 10674148 151 12757149087246351338 10930396 42 18267276847566638058 11456790 92 18335148587994723585 11720765 8 18263362645410539324 12156800 1 17974536179421841600 12166972 35 18412261761734127865 12422481 6 18129676179674823776 12633046 712 17679327366271850915 13782708 43 17023765539890312883 14068700 675 18335983090923004660 15975801 100 16445016506869884573 19301679 30 18265328418199332358 21344244 181 11314300599890836008 21779490 27 17274812594050317559 23559900 14 18269829990601678259 249057 25 18343033202598360043 249057 3 18411132580594389671 25019877 29 16774078466577592887 3504750 166 18195797484770755750 392239 28 18271812259790221648 4066623 53 18334570269926358293 4112364 45 14620222113543890722 508180 173 18045189766204596733 5758199 1 9511458931208694815 6004065 56 18410292540335275614 > 685.71 18.22 4.73 1.78 10.96 6.26 -0.67 -22.88 -0.81 -1.05 0.42 0.07 0.8 -2.83 > 1475.393 > 378.4 > 2 5 10 $$$$