49852997 -OEChem-04192418313D 50 53 0 0 0 0 0 0 0999 V2000 6.0854 2.6452 -2.0289 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -0.5728 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -3.6865 -1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -0.2862 -0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 3.1481 -1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 4.8732 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -0.8419 -0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -2.1027 0.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -2.6923 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.8740 0.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.7290 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -1.7789 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.3284 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -1.3725 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -2.0283 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 0.4771 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -2.9212 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -2.9108 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 -1.4392 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 -2.7274 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 1.4048 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -0.9550 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 0.8646 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.7199 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7578 2.1799 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 3.1075 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 -0.0023 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 3.6877 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 0.9105 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -0.0563 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 1.7694 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 0.8024 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 1.7155 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -0.5956 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -2.9939 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -1.7816 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -3.1331 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -3.8228 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 -0.9110 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 -3.4556 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 1.0865 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 0.1545 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5783 2.4813 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -1.5082 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 4.1270 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 1.0118 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -0.7628 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 0.7605 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 2.3842 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 3.8085 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 50 1 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > 49852997 > 1.2 > 1 72 7 130 38 131 28 66 47 80 37 78 109 135 144 103 21 116 35 52 44 128 142 5 79 41 40 138 125 34 89 115 139 147 55 86 59 67 117 93 105 27 23 100 123 48 42 106 88 69 145 122 148 58 15 112 83 101 77 150 63 60 137 81 140 121 6 111 3 152 32 18 56 133 136 99 46 53 62 19 94 110 146 151 113 73 26 68 49 64 2 97 84 25 129 107 85 50 4 134 51 108 104 143 70 61 65 119 98 82 43 45 87 126 118 8 36 10 75 14 91 102 12 22 31 132 76 124 74 96 9 30 90 24 29 92 39 114 120 13 71 127 54 16 11 141 20 57 95 17 33 149 > 48 1 -0.19 10 -0.55 11 -0.2 12 0.12 13 -0.11 14 0.62 15 0.36 16 -0.02 17 0.69 18 -0.15 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.12 28 0.63 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.54 > 7.4 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 28 anion 5 7 11 18 19 20 rings 5 8 9 12 14 17 rings 6 16 21 23 24 25 26 rings 6 27 29 30 31 32 33 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 02F8B24500000001 > 105.8296 > 66.03 > 100830 2 18337962173251439520 10087517 78 18409444791115657197 10454371 7 18272092699115278456 10670039 82 18340760520131487802 10951579 204 18339659841512811404 11477941 20 18200015369913317117 12895837 130 18411423895414378881 13690498 29 17631721803214731399 13757389 114 18199468933782828935 14202776 33 18272080621851651127 14394314 77 18336833009560062693 14856354 85 18269271425462051143 15183329 4 18114456851481617858 15604295 49 18198336459615802224 15876981 60 18336546135613347647 15961568 22 18409163311928317239 16126227 98 18200881669639687713 18393751 57 18187654566021427763 19611394 137 17898298461856985275 21298829 104 18408888460466422896 21859007 373 18201143452285941008 22122407 14 17968948608075296088 24771750 20 17631740340283278783 249057 25 18189034474314985410 2838139 119 18186800283993242130 3418910 222 18189345730357016759 397830 11 12468644975675747422 4098825 35 18272090453353901902 44249763 50 17988627619501258186 44555599 121 18187082888873457660 4487111 67 18267021644167170912 50677037 204 18260826033715098716 5171179 24 17986663977291284721 550186 72 18409444778263190029 5911458 16 18334297582736954000 6036956 94 18190459364381614181 6057620 51 18262509407687576795 6371009 1 18260827146280160812 6608658 132 18339070596756571783 6700243 42 17697071327765734687 7808743 9 18340763737605545395 9982175 49 17895208743466304220 > 622.58 20.05 5.08 1.37 34.14 3 0.01 11.71 -1.89 -6.4 -1.23 0.24 -0.02 -3.64 > 1372.674 > 335.2 > 2 5 10 $$$$