9552071 -OEChem-04182419243D 47 46 0 1 0 0 0 0 0999 V2000 -1.4998 2.4534 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 2.4013 -1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -0.6948 -1.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.6859 1.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 1.7792 0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.7538 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.4806 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -1.6079 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -1.6222 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -3.4020 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -3.3826 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 0.1261 -0.8785 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6295 0.1193 0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8649 1.0416 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.0587 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.9200 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.8864 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 0.7020 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 0.6341 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -2.2729 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -1.0690 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -2.2947 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -1.0987 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -2.8318 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -4.0123 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -4.0857 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -3.9776 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -4.0801 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -2.8007 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.2235 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -1.1964 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.5162 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -0.5333 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 1.6936 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 0.4604 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 1.6883 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 1.6983 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 0.4957 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 1.7177 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.5350 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -0.1716 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 1.5824 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 0.4514 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -0.2409 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 1.5061 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 3.0379 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 2.9960 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 46 1 0 0 0 0 2 6 1 0 0 0 0 2 47 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 9552071 > 0.8 > 1 42 108 6 97 83 31 46 77 19 91 75 95 49 30 51 105 70 59 107 40 48 81 82 28 54 109 88 53 104 26 43 44 50 92 10 101 61 13 66 96 55 80 25 110 36 103 12 94 33 45 37 63 90 27 71 86 15 52 29 58 89 72 62 74 78 32 73 24 67 84 5 69 85 34 57 106 22 79 60 111 39 100 56 93 20 14 98 112 99 8 65 102 47 18 87 38 68 23 41 64 76 21 4 17 3 11 16 2 35 7 9 > 18 1 -0.34 12 0.33 13 0.33 16 0.33 17 0.33 18 0.06 19 0.06 2 -0.34 3 -0.9 30 0.36 31 0.36 4 -0.9 46 0.4 47 0.4 5 -0.51 6 -0.51 8 0.27 9 0.27 > 8 > 9 1 1 anion 1 2 anion 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 10 11 hydrophobe > 19 > 2 > 0 > 2 > 0 > 0 > 1 > 3 > 0091C0C700000001 > 37.8041 > 45.67 > 10382601 240 17976546005273088010 12592029 89 18187631489161678365 12633257 1 16516515582827512681 14713325 29 17903112080749833470 15775835 57 17917993828380707817 18219364 16 18115025208281997903 18981168 100 18410300206756453223 20645476 183 18042116712350352670 21524375 3 18410849962576018731 22802520 49 17774452697170255370 23419403 2 15748299895286514651 23557571 272 17625531664118321234 3797600 57 17896903129364559521 539174 4 18125722279667985857 6992083 37 18044347570394210722 81228 2 17978505669684969299 > 359.35 5.19 3.61 1.99 0.04 3.08 0.01 -3.49 0.07 -0.04 -0.03 0.01 -0.81 -0.54 > 681.917 > 222.8 > 2 5 10 $$$$