9856943 -OEChem-10111911303D 52 51 0 0 0 0 0 0 0999 V2000 -2.6331 -2.6298 1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -2.3267 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -1.3958 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.2985 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -2.7770 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 1.0665 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.9105 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 2.2295 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -2.6759 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 2.4963 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.8057 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 2.8746 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -2.5589 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 1.1140 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 2.2160 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 2.2678 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 1.3866 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 1.9390 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.5596 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 0.2291 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 -1.1169 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -1.4657 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -0.2058 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -0.5938 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -3.0536 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -3.5130 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 0.9781 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 1.3232 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -2.2253 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -3.9234 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 3.1385 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 2.0275 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -1.6740 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -3.3889 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 3.3325 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 1.6352 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 -2.0764 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -3.8138 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 3.7286 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.9086 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 0.2017 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 2.4679 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 3.1814 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 1.3659 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 1.5996 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 2.2837 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 1.0983 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 3.4009 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 -0.6763 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 0.0111 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 0.4743 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -2.4683 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 9856943 > 1.2 > 1 87 150 99 14 10 166 70 86 37 97 63 46 42 157 91 133 54 140 142 53 55 187 141 21 66 170 161 84 168 45 153 152 35 79 154 69 121 30 109 31 34 102 181 47 27 16 95 93 92 88 159 65 136 105 149 19 122 3 2 128 71 32 49 135 78 85 165 118 146 111 119 59 173 73 127 43 151 90 68 145 62 113 4 76 120 177 180 74 137 7 38 144 115 52 160 147 61 26 163 148 164 172 33 15 77 64 20 44 50 48 174 60 117 134 12 13 139 8 25 57 94 51 132 56 123 131 182 58 143 124 22 106 72 107 29 82 162 116 138 40 183 112 178 83 18 11 75 28 155 156 104 169 23 103 126 114 176 110 36 185 9 39 167 158 5 130 80 96 41 100 184 81 125 101 6 67 108 89 98 186 175 24 17 171 179 129 > 15 1 -0.65 10 0.14 11 0.06 12 -0.29 13 0.66 15 -0.15 16 0.14 18 -0.29 19 -0.15 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 13 anion 4 14 16 17 18 hydrophobe > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 009667AF00000001 > 3.1012 > 25.43 > 108634 29 18341062813374117838 11014199 57 16535955807468740547 13122387 1 18194978352516940338 13402501 40 18123761012737567098 14251757 17 18410862087531757793 14931854 50 18339648815323719644 17093844 170 18339917212368028632 20775438 99 18127948932517225527 21304303 94 18410847746731116073 3014063 31 18268440190117365754 437795 51 18335146359059709761 444735 86 18127948984446437311 5047190 48 16971956770764197145 556388 4 18271241595611364508 6433294 58 18412269419539640128 > 399.85 9.98 5.37 1.39 9.47 2.02 -0.13 -3.59 -5.54 -2.32 1.77 0.62 0.41 1.34 > 739.843 > 250.1 > 2 5 10 $$$$