133226 -OEChem-04182408083D 55 54 0 1 0 0 0 0 0999 V2000 -0.7115 -2.6751 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -1.9068 -2.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -3.0986 -1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -1.8926 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -2.9922 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -2.3458 2.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6628 -2.5673 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -1.2386 2.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.4284 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -0.2324 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.8697 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 0.4532 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 0.9492 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -0.6883 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 1.3004 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 2.1883 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 3.3691 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 2.5179 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 3.6917 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 2.4523 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 3.6880 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 3.3496 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -2.0239 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -1.5765 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -1.0216 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -3.3054 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -3.8733 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -3.2387 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -3.4225 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 -2.3158 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.5560 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -0.9600 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -0.3475 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -1.6054 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -0.0799 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 -1.4464 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -1.4645 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 0.2369 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 1.0032 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -2.9957 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.1908 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 0.6683 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -0.1585 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -0.1226 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8874 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.8852 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 2.8886 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 4.3100 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 2.9335 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 4.3436 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 4.2591 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 1.7494 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 4.2410 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 2.8122 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -2.7809 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 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 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 3 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 3 0 0 0 15 45 1 0 0 0 0 16 20 2 3 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 3 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 133226 > 1.4 > 1 52 144 164 73 48 42 74 118 54 69 30 147 141 87 78 159 37 102 31 62 27 113 160 168 39 3 139 117 40 96 105 55 7 24 120 101 111 107 93 170 145 56 154 100 90 33 72 38 23 53 5 99 151 121 32 165 85 95 21 61 162 135 22 123 4 46 114 35 36 2 71 161 133 66 47 60 172 173 83 127 16 19 152 91 6 77 106 169 89 109 81 25 51 76 125 116 148 130 142 26 68 86 59 155 9 45 108 8 15 143 29 10 75 82 131 20 129 132 98 94 43 104 115 103 128 34 124 156 166 14 112 110 70 97 80 50 140 49 58 136 84 67 11 163 134 79 150 88 63 64 171 158 167 126 146 149 153 44 138 17 157 28 41 122 137 119 57 18 65 92 13 12 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.15 40 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.28 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe > 23 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 0002086A00000001 > 9.0884 > 35.578 > 12100795 323 16754645397188251625 12539773 59 17987263090900662121 14123250 116 18335701701481837822 14279260 333 18262525776329889094 15322534 239 18264499536554657164 15403338 16 17897728665566547761 16993438 75 15528532302808527609 17977149 70 17045996217753036022 19026451 147 17839710962572956783 19930381 70 16971952372944032415 20764821 26 17975425925015386584 238 59 17691681608034194182 4283 87 18336830784286468328 463206 1 18411987987259856328 6422251 121 17906449184292078631 > 455.72 8.29 5.91 2.19 2.04 3.27 -0.05 -0.3 -1.98 0.59 0.38 -1.01 -2.16 -3.21 > 860.273 > 279.7 > 2 5 10 $$$$