70168331 -OEChem-03192402563D 77 81 0 1 0 0 0 0 0999 V2000 -3.8525 -2.0158 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -1.4008 -2.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 -3.3006 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -1.3218 -1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 -0.1177 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 0.5382 -1.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 1.3769 -0.9806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 0.4840 -1.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 1.8546 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 2.3309 2.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.4876 -0.3044 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6494 2.5579 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 2.1211 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 0.7841 -2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 3.5385 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.6198 -2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 4.2368 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.3743 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.5834 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 -0.8042 -0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1808 1.2324 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 -0.9449 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6556 -1.2203 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 0.3058 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 0.3420 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 1.6920 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.9454 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.9200 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -0.4134 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 0.7901 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -2.5647 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -1.1703 2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -0.5725 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.0298 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -2.4597 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -1.0653 3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.7100 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -3.9275 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -1.9046 -2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 -1.2246 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 0.9320 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 2.1057 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 3.0927 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 1.8016 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 0.0978 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 4.2847 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 2.9971 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -0.4472 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 0.9591 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 4.6199 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 5.1067 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 3.8594 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.0035 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0173 -1.8029 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 -2.1513 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 -1.3198 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 -0.4092 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 0.6012 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4386 0.1128 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 1.1510 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -0.8638 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 1.2568 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.6778 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 1.8564 3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 2.8820 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -2.9312 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -0.4846 4.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -1.6270 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -4.4689 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -4.6699 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -3.1897 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 -2.4639 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -1.1407 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 -2.6271 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -1.1439 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1688 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 -1.2094 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 19 2 0 0 0 0 3 31 1 0 0 0 0 3 38 1 0 0 0 0 4 33 1 0 0 0 0 4 39 1 0 0 0 0 5 34 1 0 0 0 0 5 40 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 21 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 70168331 > 1.4 > 6 1 109 167 98 113 183 91 157 29 179 159 104 41 139 71 76 27 147 185 123 45 48 11 66 87 118 117 133 78 106 99 44 152 50 68 85 187 65 188 125 57 86 67 149 105 141 127 116 3 21 93 36 81 174 23 63 171 59 19 112 155 176 94 8 38 156 148 95 18 14 79 92 166 28 101 54 49 80 145 15 128 162 119 22 89 158 150 122 25 64 7 53 165 56 130 83 73 103 124 137 84 58 151 146 9 154 62 72 100 163 142 13 120 31 37 33 97 160 32 69 134 138 173 16 35 169 55 90 129 5 180 39 70 30 24 184 140 132 61 144 110 17 52 51 143 26 168 2 164 75 10 186 60 77 111 74 88 178 182 34 181 177 107 108 114 96 172 40 20 170 12 47 46 131 115 43 82 126 175 121 153 4 102 161 42 136 135 > 43 1 -0.36 10 -0.9 11 0.44 13 -0.04 14 0.3 16 0.37 17 0.14 18 -0.29 19 0.57 2 -0.57 20 0.34 21 0.72 25 0.31 26 0.41 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 40 0.28 5 -0.36 52 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.4 65 0.4 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.62 9 -0.62 > 10.4 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 22 23 24 hydrophobe 4 7 8 9 21 cation 6 11 12 13 15 17 18 rings 6 25 27 29 30 33 34 rings 6 28 31 32 35 36 37 rings 6 6 7 11 13 14 16 rings 6 8 9 21 25 26 27 rings > 40 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 042EAF0B00000006 > 164.9207 > 66.051 > 11828532 37 18117843428778961755 12107698 1 18273205413319619420 12156800 1 17914877774400814849 12655364 131 15191367560530313182 12788726 201 18409722933667446281 131258 38 16382879058686874881 13402501 40 18408605872238984790 14068700 675 18260548974054055925 14415361 192 13758075151779972891 14747282 305 17388250139952248018 14840074 17 16298107570841258277 15001296 14 15937257862037269318 15361156 5 18270682090274261172 15927050 60 17981047414847192005 16112460 7 17895202146137872717 19958102 18 17603864477781236122 20764821 26 18264771145859665846 21792938 131 18266726996836388887 23559900 14 18042681882855152820 3027735 51 18340493274887928499 3383291 50 18408605885556669443 4073 2 18342738473859197004 469060 322 13829862369305188203 484985 159 18114190748113881803 5080951 261 18042382726315151200 508706 21 18339094717440637626 5265222 85 17313669359943735421 59755656 215 18335415755739337287 9896288 288 18198906916480791441 > 768.93 15.34 4.08 2.67 19.29 1.1 0.26 -4.95 -2.18 -3.68 1.27 0.8 -1.08 1.66 > 1658.973 > 419.7 > 2 5 10 $$$$