60565666 -OEChem-04232421133D 51 52 0 1 0 0 0 0 0999 V2000 1.3026 -1.1536 -0.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.4127 -2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 -3.2720 -2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 0.5417 -0.3376 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5187 2.8919 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -4.6897 -1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 2.6572 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 2.6855 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 1.8997 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 3.4508 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -0.4643 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 0.2219 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.9032 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 -0.1607 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -1.7684 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.4114 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -1.1615 2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -2.7691 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0763 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -2.4656 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 2.3379 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.3326 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 1.9290 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 0.5938 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -2.3232 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -3.4523 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.2162 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 3.6866 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 3.1447 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 1.6661 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 1.9562 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 2.4237 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 4.4916 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 3.4549 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 3.2292 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 1.1124 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -0.4934 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 -0.1826 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 0.8316 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -2.0583 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -0.9259 3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -3.7847 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -3.2447 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 3.3814 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -1.3640 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 2.6501 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 0.2762 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -2.7040 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -1.8256 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -4.8220 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -5.5255 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 60565666 > 1.2 > 1 8 52 167 148 140 130 36 77 82 45 32 25 81 115 29 43 141 73 147 155 150 110 111 5 95 59 49 44 74 61 122 116 165 30 78 98 79 12 15 34 80 35 68 64 51 166 126 146 69 118 4 99 158 39 145 127 46 14 48 124 161 27 75 84 103 152 88 10 100 2 157 31 93 149 18 67 135 63 139 170 90 106 137 6 163 117 85 11 50 22 86 133 58 108 60 123 97 56 132 164 96 23 47 20 40 156 13 151 142 154 19 89 28 159 109 120 101 136 38 168 7 71 143 24 160 102 94 41 66 113 131 21 87 92 169 70 91 144 16 105 107 125 65 72 9 54 76 162 83 129 17 42 104 3 57 114 128 26 62 138 121 53 119 55 134 153 37 33 112 > 36 1 -0.33 10 0.3 11 0.1 12 0.37 13 0.54 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.29 26 0.57 3 -0.57 35 0.37 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 50 0.37 51 0.37 6 -0.8 9 0.37 > 11 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 11 14 15 17 18 20 rings 6 16 19 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039C28A200000001 > 74.112 > 35.521 > 12156800 1 15389304912169128897 12553582 1 18260276269348303293 12633257 1 17967816110645110049 13122387 1 17826503367165289497 13402501 40 18050572841562978614 14117953 113 17979928425379517063 14251740 79 16751301786655535054 14725015 67 17901385602543542643 15297060 5 15899035685049788386 17974551 9 17483708631084216441 1979834 28 18196675075274168067 20600515 1 17458614631732181501 21141583 151 17547859546722660022 238918 7 18340754971619583114 4403749 210 18124286515568318136 469060 322 17768805713009537319 5283178 26 17619381730400985457 5309563 4 16960716429628875027 57527452 28 17415263199374175495 9925002 15 17117756393573279514 > 512.24 7.64 5.21 2.43 0.5 2.8 -0.31 -1.53 -3.21 0.84 3.04 0.1 1.34 2.95 > 1047.414 > 296.1 > 2 5 10 $$$$