51205610 -OEChem-05132415103D 50 53 0 1 0 0 0 0 0999 V2000 -3.2686 1.0651 -0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -0.8229 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.6589 -1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 0.2275 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 2.1061 -0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.1154 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 0.7711 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2657 2.0099 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 0.8198 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 0.3871 1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 1.5609 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -1.0954 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 0.9098 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 -1.1395 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 2.3693 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 0.1195 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 2.8332 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 -0.8024 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -2.2226 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -2.3732 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 0.1103 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 2.7368 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 -1.7626 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -3.4421 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -3.5184 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 -0.8416 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -1.7801 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -0.0738 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 1.9737 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 2.9225 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 1.4928 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -0.0079 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.1712 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.2054 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 2.7909 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 2.8746 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 3.8267 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.9507 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 2.2795 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -2.1706 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 -2.4429 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 0.8321 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 2.3580 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 3.8241 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 2.3122 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -2.4916 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -4.3474 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -4.4807 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 -0.8550 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 -2.5227 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 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 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 14 20 2 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 18 1 0 0 0 0 16 21 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 51205610 > 1.2 > 1 174 19 166 155 75 35 116 51 80 149 66 110 101 42 49 156 172 24 29 171 90 47 31 55 167 52 26 16 21 43 46 102 27 76 157 74 38 114 111 33 60 67 168 122 130 12 175 104 61 173 97 124 15 160 63 56 98 77 23 96 123 134 37 148 88 129 6 69 81 147 142 109 84 48 94 140 163 99 103 139 118 146 126 117 5 73 161 87 54 127 40 50 57 176 144 152 2 71 53 91 169 106 153 72 64 82 89 17 14 145 143 159 41 93 25 62 132 7 70 65 4 58 45 39 137 95 9 121 136 100 135 22 154 8 119 133 18 44 86 78 151 59 162 36 125 177 105 79 34 165 3 68 20 128 164 83 32 85 92 113 10 13 108 120 131 112 141 138 170 115 158 150 28 107 30 11 > 34 1 -0.36 10 0.28 11 0.57 12 -0.15 13 0.01 14 0.23 15 0.18 16 0.08 17 0.3 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 0.05 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.57 7 0.28 8 0.3 9 0.32 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 4 6 13 cation 5 4 6 12 13 14 rings 6 1 2 7 10 16 18 rings 6 12 14 19 20 24 25 rings 6 16 18 21 23 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030D55EA00000001 > 66.5988 > 45.821 > 10165383 225 18197497531995811120 10835480 77 18410282628078257781 11443803 9 17751366299790701636 11475781 23 17604970582057269813 11763715 3 18269860664815546436 12107183 9 17769669593924840257 12596602 18 17417534721629879185 12623949 98 18200886097292014638 13402501 40 18333450945556137059 13533116 47 18272652363260021081 13544653 18 18411423886328786129 14341114 328 16200439108545397497 14429115 67 18342745096113094751 1454969 45 18261119621032054980 14848178 5 18410013221700529847 14950920 106 17704075057909457251 15119646 104 18342744022825132979 15183329 4 16660352706536574077 15352361 1 18335987484626945559 15361156 5 18116451249062147852 15419008 42 17970320690874897197 15880784 105 18202567271829123993 19315092 285 17989204832714243058 19319366 153 17844800576718860880 1979834 28 18336546139681896064 20028762 73 18130504141811421750 20567600 247 18199743825539713735 20775530 9 18118137874287406786 21033650 10 16588586370967947293 21197605 99 18268711778327923798 21285901 2 17967243204772926045 22224240 67 18128528461418845112 22393880 68 18041553629527290643 23559900 14 18334854974644485364 23572383 38 18260548969595655883 23845131 108 17695896010582232272 239999 70 18113333146145146016 25222932 49 17773309248085109687 3004659 81 17313101994574445229 314194 84 18272367620272166369 46194498 28 17604150453835804245 463206 1 18339644572329086243 508706 21 17531251643208723147 5283173 99 17822280254909944349 613672 6 18040998487893011473 7399639 24 18337939169649279536 9709674 26 18261676956724624632 > 523.1 15.07 3.8 1.45 12.89 1.3 0.15 8.37 0.03 -5.48 -0.48 1.01 -0.8 1.87 > 1132.75 > 287.8 > 2 5 10 $$$$