51189929 -OEChem-04182422063D 51 53 0 0 0 0 0 0 0999 V2000 4.2901 0.6380 -0.5479 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -3.8142 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.6771 0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 0.3965 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 1.8201 -0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -2.6841 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.8132 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -1.5849 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.9563 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -3.1534 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -1.6988 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -0.2116 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.8922 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -1.4012 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.8277 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 0.6382 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 -0.2328 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 0.3408 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 1.9529 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 1.6393 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 3.1740 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 2.5830 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 2.1388 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 2.7353 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 4.0901 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 3.8005 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 -3.6377 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -2.4894 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -3.6176 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -1.8823 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -1.5680 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -1.8176 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -3.5307 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -3.5979 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -2.0271 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.2120 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -0.8374 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -2.0704 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -1.0493 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -0.0461 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 0.9853 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 3.4068 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 2.3668 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 3.0845 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 2.2537 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3863 1.3700 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 3.1260 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 2.2516 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 3.6043 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 5.0412 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 4.5253 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 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 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 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 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 51189929 > 1.2 > 1 42 15 25 44 18 100 11 85 60 127 109 119 16 118 126 4 103 96 26 19 2 137 79 77 148 140 59 146 105 52 28 5 131 72 87 14 29 22 6 83 17 55 56 144 132 102 37 84 82 61 13 47 111 43 24 121 58 36 49 98 68 51 31 114 40 93 112 67 80 30 35 71 134 69 65 125 141 150 90 95 70 122 88 41 74 97 124 142 117 128 73 99 145 8 149 3 136 101 23 116 81 39 53 120 104 113 110 147 106 54 63 123 33 7 92 89 62 45 143 21 139 12 115 48 91 107 10 108 78 9 133 38 94 34 135 50 66 138 32 57 130 129 64 46 20 86 76 75 27 > 33 1 -0.08 10 0.57 11 -0.14 12 0.2 13 0.3 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.04 2 -0.57 20 0.23 21 -0.15 22 -0.15 23 0.37 24 0.37 25 -0.15 26 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.84 50 0.15 51 0.15 7 0.06 8 0.18 9 0.44 > 8 > 6 1 2 acceptor 1 4 acceptor 1 5 cation 5 1 4 12 19 20 rings 6 11 14 15 16 17 18 rings 6 19 20 21 22 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030D18A900000001 > 70.5999 > 30.518 > 10190108 129 10626377449586633194 1100329 8 17185032761424943885 11370993 70 17909551997304107794 11646440 116 18122063100480783194 12100795 323 17762619890313217844 12553582 1 18053117124618090130 12769317 202 18263075522709187047 12788726 201 17834683699601424254 12925494 130 18337394838690089385 13402501 40 18265339584622905480 14251757 17 18411423916377655385 14466204 15 18266454485825157786 14725015 67 17763452220620433698 14931854 50 18048324353142569078 15082195 135 18196069094502538951 15326921 28 17552900133838831440 15351339 4 17903350408105579081 17093844 170 18411134732393765968 1768 85 18411149026292723777 17974551 9 17677038166363279778 19930381 70 18340775956571270091 20398071 114 18338233885466214729 20567600 299 18339920420217786926 20621476 13 18339077090525375365 21344244 78 17250031546911175083 21860390 5 18199468761994277518 22122407 14 17981623576442101377 23536364 44 18124060960954167966 238 59 18196065919635366951 3187 122 17176873800883763363 3298306 158 18410855485935044940 4371632 12 18265871680169972661 463206 1 17761502387025312544 469060 322 16397744563195221498 508706 21 17908146830286893718 5265222 85 17973461076863218412 7399639 24 17907584979265221771 > 518.1 9.39 5.82 1.36 7.83 0.77 -0.11 7.05 1.2 -3.42 -1.14 0.1 -0.19 2.48 > 1083.141 > 297.1 > 2 5 10 $$$$