55926454 -OEChem-04232402103D 60 62 0 1 0 0 0 0 0999 V2000 -0.7446 -4.5586 1.7121 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 -0.5076 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 0.2671 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 2.2328 2.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 1.2402 3.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 2.5346 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 1.7604 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -2.5048 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -3.4874 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 2.2498 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 1.7866 -0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4500 1.2532 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 3.6308 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 0.4435 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.9894 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.9537 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -1.8006 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 2.2645 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 1.6098 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -2.7235 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.5767 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 2.2314 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 1.8875 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -3.7907 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -3.4119 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -2.7172 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 1.2264 3.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 2.4809 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 -3.0630 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -1.6265 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -2.3182 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -0.8818 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -1.2276 -2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 2.3392 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 2.4974 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 1.6077 -3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 0.2727 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.1183 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 3.9987 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 4.3569 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 3.6070 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 1.4512 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -2.1977 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -1.7163 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 2.5630 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 1.3603 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 1.8613 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -4.1467 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -4.2448 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 0.4692 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 2.2227 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 0.9382 4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 3.2208 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.4667 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7566 2.7494 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -3.9101 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -1.3135 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -2.5867 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -0.0311 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.6462 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 55926454 > 1.2 > 1 140 57 118 132 6 28 3 146 127 160 134 33 117 20 131 71 24 65 147 109 86 143 119 21 76 63 96 64 156 123 80 2 92 159 103 82 154 81 62 151 40 95 108 69 128 129 113 60 73 112 99 93 90 105 41 137 107 53 136 155 98 43 89 52 121 12 148 142 45 32 48 97 61 83 111 126 161 149 102 94 133 50 37 39 125 110 78 19 130 5 77 115 139 16 79 70 44 100 25 4 9 15 59 152 84 11 141 56 23 51 7 34 31 116 91 49 68 36 120 10 14 72 46 8 122 30 135 153 114 38 55 106 74 29 158 145 88 13 101 150 85 35 58 87 144 75 47 124 67 27 54 22 18 66 26 17 157 104 42 138 > 41 1 -0.08 11 0.36 14 0.66 15 0.54 16 0.09 17 0.46 18 -0.15 19 -0.15 2 -0.43 20 0.05 21 0.08 22 0.08 23 -0.15 24 -0.11 25 0.46 26 0.1 27 0.28 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.73 8 -0.57 9 -0.58 > 12 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 10 12 13 hydrophobe 3 8 9 25 cation 5 1 8 20 24 25 rings 6 16 18 19 21 22 23 rings 6 26 29 30 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03555EB600000001 > 97.7308 > 55.821 > 12104220 1 17688318885298242550 12156800 1 18113332012273935834 12655364 131 13685474520501699864 13402501 40 17910696554222174182 13615921 28 17914911845637713461 13617811 41 17968105209843113773 13726171 33 17760955199686640473 14068700 675 16461064780482199791 14114207 22 17250280152043850026 14251757 17 18337122176136456748 144659 39 17838601603192209040 14932702 115 18049197494382336582 17974551 9 17270087966056311915 19319366 153 17115537046690862595 20531524 4 18410580612502780130 20764821 26 18339940275862295155 20775438 99 18058427942381297879 21133410 90 15958595671548205332 2132832 1 16314984756585000939 238918 7 18058163023970158618 35225 105 17975676600512352086 469060 322 16167578090335972102 508706 21 18336829800554269983 5283178 26 17121727782265031650 550186 83 17541105702307451682 6376802 137 17343235022021210386 > 638.68 8.2 6.13 3.25 1.51 5.25 0.09 -4.1 -1.76 0.87 0.7 -3 -0.71 4.67 > 1336.406 > 364.1 > 2 5 10 $$$$