46876552 -OEChem-04262421433D 77 80 0 1 0 0 0 0 0999 V2000 3.3300 1.9050 2.3427 P 0 0 2 0 0 0 0 0 0 0 0 0 2.2442 3.7114 0.2895 P 0 0 1 0 0 0 0 0 0 0 0 0 2.5757 -2.2867 1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -3.8524 -1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -3.7574 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 0.2978 2.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 1.4984 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 0.2400 -4.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 3.3493 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.2793 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 2.4574 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 4.3543 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 2.4216 3.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 4.5716 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.8226 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.8781 -3.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -3.1919 0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 -0.4715 1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.9789 0.6625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 0.3873 1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -2.7947 -0.6427 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0742 -2.5294 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9346 -3.0999 0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8332 -1.7954 1.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4760 1.7579 -2.9573 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5477 0.8362 -2.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2014 -0.2309 -3.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5299 -0.4364 -3.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -0.2867 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.5430 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 -1.6337 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -3.7272 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -1.8838 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.8173 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.4839 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 0.0809 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 -0.4049 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 0.7008 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5709 0.1932 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6579 1.2669 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0243 0.7872 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -1.8930 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -1.9844 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -4.1529 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -2.0269 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 2.4742 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 0.3885 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -1.1402 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 -1.1481 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -0.7950 -4.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 0.1181 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -0.0399 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 0.7632 -3.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 1.8672 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 3.2012 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -3.6162 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 -3.5358 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -4.7551 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 0.8188 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -0.4709 -4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.9000 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4688 0.9258 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.4369 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.4625 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1460 -0.7991 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 -1.2424 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9071 1.5499 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2072 1.0642 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 2.2035 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8492 -0.6519 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5302 -0.1899 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 4.7637 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7372 1.6201 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3640 2.1305 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7598 1.5931 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3689 -0.0554 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 0.4652 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 57 1 0 0 0 0 6 29 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 27 1 0 0 0 0 8 60 1 0 0 0 0 9 30 1 0 0 0 0 11 69 1 0 0 0 0 12 72 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 53 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 20 34 1 0 0 0 0 20 35 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 46876552 > 1.8 > 1 50 89 152 30 142 12 3 107 111 144 2 100 46 135 43 65 182 51 141 83 34 181 171 161 62 9 175 70 180 72 15 177 23 63 112 67 128 95 165 84 150 172 77 151 73 157 159 90 5 16 32 93 68 114 158 69 179 66 59 103 57 132 126 131 116 60 75 31 85 156 35 80 173 119 47 86 133 6 108 82 48 10 184 105 61 29 127 41 42 24 138 113 178 40 37 129 134 98 39 123 56 146 44 160 96 22 139 17 64 87 137 49 21 91 155 121 154 8 130 71 149 115 14 27 140 74 110 174 148 101 81 58 124 94 79 106 33 143 117 170 99 25 52 163 7 54 109 169 183 136 28 176 78 36 120 118 102 38 168 162 167 45 147 11 88 20 125 4 122 185 76 92 153 13 145 97 26 104 166 18 53 55 164 19 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.87 2 1.51 20 -0.62 21 0.28 22 0.28 23 0.54 24 0.28 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 36 0.37 4 -0.68 5 -0.68 53 0.36 56 0.4 57 0.4 58 0.15 59 0.4 6 -0.55 60 0.4 61 0.4 64 0.15 69 0.5 7 -0.68 72 0.5 8 -0.68 9 -0.55 > 17 > 26 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 19 cation 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 41 hydrophobe 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 15 18 31 cation 3 18 20 35 cation 4 37 38 39 40 hydrophobe 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 20 31 33 34 35 rings > 41 > 5 > 2 > 0 > 0 > 0 > 1 > 3 > 02CB478800000001 > 39.1326 > 132.607 > 11582403 64 17344905450143905464 12156800 1 14619648198823850878 12422481 6 17314208116573406821 12539745 222 17317315113681681450 13965767 371 17679571513993857008 14190465 44 18188493584162909251 15406563 5 18337103463961356973 15722582 15 16445007749747546669 15840311 113 18341889672288942043 20587220 17 17988914587562461688 35225 105 17120299547453146788 4112364 45 18342174480217920285 513532 50 18059305326283063189 550186 7 16468986306826303380 57527306 92 16443361849265446790 5951187 136 18199197367649175369 > 751.14 16.67 5.3 3.57 76.74 0.88 3.97 5.08 -5.28 -9.14 -0.93 -4.74 2.25 1.15 > 1531.226 > 437.5 > 2 5 10 $$$$