46891216 -OEChem-05072408253D 55 58 0 1 0 0 0 0 0999 V2000 2.9307 4.0550 -3.0837 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -4.5002 -0.0860 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 2.6806 0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 1.1246 1.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 1.1486 2.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.8381 -0.9761 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 -2.2619 -1.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 0.4803 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5774 -0.0953 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.5897 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -0.0073 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.5992 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.7223 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 0.0437 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 0.5618 2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 1.6313 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -1.2985 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.1249 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.1829 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.8014 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 1.0424 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -2.1221 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 2.1971 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -1.3644 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -2.5007 -2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 2.0319 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.2429 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 3.1867 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 -2.4853 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 3.1041 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -3.4245 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 0.9382 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 0.5515 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -1.1125 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 2.5135 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 1.8217 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -0.9019 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.1537 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -0.2945 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -0.2903 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 0.9542 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 1.9147 3.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 2.5410 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 0.3785 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7158 -1.1150 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -1.9938 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.2220 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -2.0039 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 2.2913 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -0.6502 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 -3.2747 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 1.9697 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -3.9757 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 4.0191 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -2.6253 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 12 2 0 0 0 0 6 20 1 0 0 0 0 7 17 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 31 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 M END > 46891216 > 1.2 > 1 34 10 79 39 71 70 26 67 27 76 8 38 30 61 31 78 82 99 75 19 59 66 86 4 72 62 73 69 35 84 87 57 15 44 97 93 65 23 24 11 48 56 21 91 53 92 74 6 25 20 81 36 88 29 98 9 18 50 52 45 85 14 43 77 68 5 60 80 95 51 94 49 37 28 54 89 90 17 96 41 3 63 64 58 33 40 12 32 46 47 42 83 16 22 13 7 55 2 > 41 1 -0.19 10 0.3 11 0.3 12 0.17 13 0.69 14 0.29 16 0.3 17 0.16 18 -0.14 19 -0.14 2 -0.19 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.19 4 -0.66 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.62 8 0.14 > 9 > 8 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 4 8 9 10 11 rings 6 18 21 23 26 28 30 rings 6 19 22 24 27 29 31 rings 6 6 7 12 17 20 25 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB80D000000001 > 77.9175 > 40.602 > 10928967 22 17916594262180598187 10940486 97 18053675676462359480 11069576 57 18410570734030072094 11497681 19 18126290736703936590 12166972 35 18410851040797393959 12422481 6 14692278501028297670 12633257 1 17203614753047570875 131258 38 18128509687811118098 13692115 46 17475533676369304716 13726171 33 17058952119587203017 13899415 180 17969223331083731944 14068700 675 18269832030415445938 14114206 34 16444468962304224941 14674994 50 17832983849908156124 15320294 125 17842847624929581907 15537594 2 18058464260571004371 1813 80 18262237690891665578 18336668 15 18270394988869241370 19303781 99 18335979783682772723 19309040 13 17972916728186594525 19319366 153 17982724474425753358 20764821 26 17417829313426552439 21223535 225 17314206909772402405 21304303 282 17545887491836947132 24941158 1 17749678483929989134 25222932 49 17345174795853345156 312425 83 18113888386743002157 340366 18 18121789322397131777 376196 1 16953951048420975152 404807 78 17396411080294854235 463206 1 18130787820095390131 474144 1 18271245022995013935 5081480 168 17458348511358440949 66674814 147 18335132047253688874 6823239 73 15140968365152504175 > 597.62 12.33 4.82 2.93 12.3 1.59 -0.54 10.09 -2.32 -7.65 -2.76 0.6 -1.86 -5.27 > 1287.378 > 329.3 > 2 5 10 $$$$