65277077 -OEChem-03292404533D 35 37 0 1 0 0 0 0 0999 V2000 1.8913 1.8925 -1.5749 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.4261 0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.0202 -0.9578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 1.6511 -0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -0.5985 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -1.6571 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -2.0429 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 0.3264 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 1.1578 0.5373 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7896 1.2684 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 2.1322 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 -0.2360 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 3.5381 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 -1.1692 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -0.5859 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -2.4523 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -1.8688 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -2.8021 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -0.1244 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -1.7680 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.8816 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.5265 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -2.4049 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 1.1060 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.2725 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 1.7595 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 2.1876 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 4.0026 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 4.1754 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 3.5246 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.9082 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.1217 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -3.1787 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -2.1401 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -3.8006 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 65277077 > 0.8 > 1 45 43 67 49 35 68 46 18 37 70 39 32 41 44 26 12 4 66 6 50 8 64 48 69 61 15 59 55 51 25 10 17 21 71 63 28 24 23 54 22 52 31 65 20 3 38 57 11 53 60 40 42 47 30 19 5 33 56 62 2 13 16 9 36 58 29 34 27 7 14 > 27 1 0.18 10 0.46 12 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 23 0.1 25 0.4 3 -0.51 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.85 5 -0.01 6 -0.2 7 -0.2 8 0.43 9 0.51 > 5.6 > 6 1 13 hydrophobe 1 4 donor 3 2 3 8 cation 3 2 4 10 cation 5 1 2 3 8 10 rings 6 12 14 15 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E40C9500000001 > 33.3174 > 30.677 > 10616163 171 18411422791317970862 11357001 24 18413112758017022369 11578080 2 18128519643518858937 12500047 106 18056471760401382928 12553582 1 18125166175728988287 12633257 1 16056317361754287434 12788726 201 18341625836304942769 13583140 156 16987695979768829834 13911987 19 17249782417042961548 14178342 30 18337099082498239458 14787075 74 17767409346285354184 15099037 8 18335983146577977840 15375462 189 18050578627042090643 15420108 30 17261299312039201185 15842332 3 18261970603881524948 19141452 34 18193835938671880114 20197701 30 18052528877587435401 20291156 8 18337109072275918166 20361792 2 17841718714213403477 20442098 301 18413110554593427598 21524375 3 18053383202353933289 21634736 98 18260269685426773090 21731228 192 17982460295541118121 21731516 1 18199472253855059183 23419403 2 16174167416134252809 23500284 5 18337393854435189811 23559900 14 18340751741577576672 23598288 3 18341062868929072149 23598291 2 18188221913641330724 23728640 28 18269835328902791499 463206 1 17977654639074576119 5385378 56 17117206096858283313 58807428 26 17837785426018960929 603831 33 18266186217308776228 6992083 37 18261678047646473836 7097593 13 18335710407728426984 81228 2 18201725080683321721 85463 6 17988350585188805398 90316 7 18129391543512330585 > 359.34 7.07 3.69 1.4 6.56 0.84 -0.36 -3.54 0.93 -3.03 0.47 -0.23 0 -2.13 > 740.757 > 208.4 > 2 5 10 $$$$