24000844 -OEChem-03282420543D 43 46 0 0 0 0 0 0 0999 V2000 -0.8625 4.2958 -0.5893 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 3.5413 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -2.8712 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -3.7209 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -0.6818 -1.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 1.6850 -0.9977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 1.5582 1.1765 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 2.6935 0.8371 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 1.7458 -0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -1.5854 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -0.8879 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 0.5586 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 0.4618 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -2.9564 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -1.5917 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.9968 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.6325 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -2.9628 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.7103 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 3.8076 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.7470 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 3.0307 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -0.4986 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -1.4820 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 1.0087 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -1.2202 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.0251 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -2.7809 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -3.4852 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5478 -1.0828 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -1.3577 -3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -0.1075 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.7689 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -4.6980 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -3.5105 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 4.7077 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 3.2464 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 1.4701 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -0.6733 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.9467 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -1.9730 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 0.2280 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -3.7509 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 22 2 0 0 0 0 3 28 1 0 0 0 0 3 43 1 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 24000844 > 1 > 1 103 70 122 100 37 136 8 33 109 9 128 99 142 45 25 52 41 6 101 5 36 26 121 111 144 131 133 132 24 44 140 10 105 137 82 110 89 97 108 116 107 126 63 14 3 104 64 77 66 21 4 129 49 81 85 28 67 29 35 91 2 113 23 92 96 34 76 83 79 145 102 42 15 30 95 40 98 71 69 32 18 43 58 65 51 47 20 88 75 13 38 84 60 7 114 55 135 117 120 93 80 72 74 134 94 19 12 56 124 86 50 112 147 78 16 68 46 57 127 90 118 130 146 39 11 61 62 48 73 54 22 125 17 27 87 139 138 115 123 143 141 59 119 31 53 106 > 37 1 -0.33 10 -0.15 12 0.11 13 0.26 14 -0.15 15 -0.15 16 0.26 17 -0.15 18 -0.15 19 0.72 2 -0.57 20 0.29 21 0.12 22 0.57 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.15 3 -0.65 30 0.15 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 5 0.05 6 -0.57 7 -0.26 8 -0.31 9 -0.55 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 3 3 4 28 anion 3 6 8 19 cation 5 5 10 11 12 13 rings 6 10 11 14 15 17 18 rings 6 21 23 24 25 26 27 rings 6 6 7 8 12 13 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 016E394C00000001 > 74.5875 > 56.102 > 11014199 57 18409167722923163322 11421498 54 18116736151897268076 11756154 67 18337402526016728663 12156800 1 14865758191038384408 12422481 6 18196960849945334259 12553582 1 18338233889845435422 12633257 1 18127993922320132595 12712778 12 17542482957081912674 12990986 174 18263923250812327250 13402501 40 17552354372090248764 14251757 5 17979368460501732278 14725015 67 17691113838621499628 14863182 85 17830740111927355524 150020 26 17916877794204395246 15320294 125 17030497549177156274 15351339 4 15316015396836409558 15475509 35 17103427498755463947 16719943 64 17328581722645690954 16728300 4 16956756611357667411 17138139 8 15824657138018939495 17809404 112 18194091170902728406 17974551 9 17416963933103102808 19930381 70 18120375616620657483 20775530 9 18335416927974979482 21133410 230 17112169268692837401 21133410 62 16102174963776639854 21421861 104 18049175646242449289 23559900 14 18339930423518320751 2818148 4 18264228979158011708 3117164 225 18266200434267406083 345986 75 18055642969495015769 3737641 26 18339934787532011206 392239 28 17195142161083901320 508706 21 18124033425275676822 5265222 85 17472991597465793540 5309563 4 18192706975894205550 56633871 153 18411426081510664603 6287921 2 18270402835774484522 70634741 139 17478071367236297062 7097593 13 18341057388344853157 > 537.56 8.45 5.97 1.63 0.34 2.55 0.06 -9.19 -3.37 -1.34 1.1 -0.37 -0.38 0.45 > 1175.826 > 293.3 > 2 5 10 $$$$