69358448 -OEChem-05132415123D 48 51 0 1 0 0 0 0 0999 V2000 -1.0632 -1.1061 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 1.4511 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -0.4282 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 -0.2127 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 0.8973 -0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 0.8168 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7063 -0.1946 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 2.2441 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 2.7618 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 2.1419 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 -0.8407 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -0.9818 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 -1.0960 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 -1.1923 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 -0.0716 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.1759 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -0.8784 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.7937 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 0.3741 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -1.8902 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 0.4062 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -0.6669 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -1.8314 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 0.9154 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 0.5278 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -1.1936 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 0.0895 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 2.8395 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5813 2.3296 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 3.8538 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.3983 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 2.7804 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 1.9420 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 -0.1918 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -1.7928 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 -1.9552 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -0.4467 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9185 -0.2639 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -2.0104 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3579 -2.1597 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -0.4099 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 1.2005 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -1.8892 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 1.2383 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -2.7993 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -2.6745 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.5646 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 0.9175 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 69358448 > 0.8 > 1 78 29 137 116 15 57 56 41 119 92 21 122 111 129 26 125 16 110 20 144 7 105 53 150 79 146 109 12 37 47 6 22 94 127 63 13 89 45 48 30 136 44 23 128 97 75 11 131 138 40 124 2 130 83 133 52 27 28 66 76 139 123 8 19 99 147 143 73 18 120 35 59 151 96 87 88 3 84 114 135 64 5 142 14 152 51 69 80 10 149 98 43 24 4 36 42 70 67 112 9 33 148 72 134 108 102 25 55 65 34 82 115 106 121 61 81 54 101 93 58 126 140 85 38 31 17 74 103 113 46 90 107 100 49 62 39 145 71 104 117 32 60 50 118 77 68 95 86 91 141 132 > 25 1 -0.57 10 0.3 11 0.27 12 0.27 15 0.62 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.56 3 -0.36 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.3 7 0.27 > 7.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 21 22 24 rings 5 4 11 12 13 14 rings 5 5 6 8 9 10 rings 6 18 19 20 21 22 23 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0422537000000001 > 55.6955 > 40.753 > 10 15 18335415812243682496 10595046 47 18409166572072290720 106641 1 17917430964643253659 11101153 10 18409168835188473901 11315181 36 17531251668920257781 11724838 91 18408603682575322790 12166972 35 18186522120189046988 12236239 1 18335700507860243988 12516196 113 18410294722578789683 12596602 18 18261108526603638304 12760667 363 18409450289501886843 12916748 109 18272937103139773044 12954195 1 11458721538525866313 13073987 5 18339358566039928898 13533116 47 18408319965341327842 13540713 4 17629215814324602245 13914758 101 16081079355965110797 14117953 113 8070037679176134016 14251732 16 18407760339533805088 14251752 14 9511462216763249870 14251764 18 18202564003528108943 14341114 176 18408889525196293126 14394314 77 18410296883517097617 14461889 52 18260265274579639978 1454969 45 18272930540208458783 14848160 23 17530685411620608851 14856354 85 16343704374449273093 15338160 23 17632026234854813241 15461852 350 14851893568850625138 15716309 27 18413670206048986335 15728490 51 18337391651085844574 15927050 60 17552353697464482532 17492 89 18195808453974447650 17844677 252 18269281175306058286 18006028 8 18413387653488879229 18222031 100 15719399404260539022 18335252 114 10519989227682625859 19377110 9 18342462521171030082 19489759 90 14490469772936872927 21065198 48 18335983061005530218 21236236 1 18410575046815715705 21267235 1 18412830158159839166 22224240 67 16989125362091421999 23522609 53 18127439871534583513 23559900 14 17823137985738234753 29717793 49 11169911663658111666 3009799 131 15213016059617413751 34797466 226 17489593389963993340 3633792 109 17603578613342375287 3663271 9 18338238167506210008 4258327 124 16951425371870032614 4325135 7 18410292523217976142 44880568 143 15936686004353598303 469060 322 17560255647209806625 4938544 92 17131561544746557665 5104073 3 18268426846007236576 57527295 17 18117251742064084583 57724786 102 14763763339660504106 59682541 35 18341332291974180595 5969126 39 18410848859745149349 9862886 166 17749113326732843875 9996256 80 18272651234021414174 > 466.34 21.16 2.16 0.98 3.51 1.17 0.05 -6.24 2.77 -0.97 0.4 -0.97 -0.16 -0.79 > 1001.443 > 259.9 > 2 5 10 $$$$