60167871 -OEChem-05132413033D 59 62 0 0 0 0 0 0 0999 V2000 0.4687 -2.4960 0.7205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -1.1583 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 -0.4922 -1.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3430 0.4433 -0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 2.2788 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 1.5264 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 0.1865 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -1.7986 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -1.8169 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -0.5271 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 3.4633 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 2.7658 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -1.1539 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 2.1954 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -1.8585 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -0.4846 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -3.9400 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 1.5244 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 0.1844 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 0.0223 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -1.7275 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -1.1713 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 0.0515 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -2.5841 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 0.6250 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -1.1247 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.6771 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 2.0543 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -0.0772 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 2.6269 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3831 1.7854 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.6419 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.0387 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -2.4894 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 4.2332 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 3.9360 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 3.1272 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 3.5055 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 1.9278 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 3.2313 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 3.2388 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 -1.5294 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -4.4175 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -4.4036 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -4.1667 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 2.0450 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -0.3379 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 0.4879 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -2.6420 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -1.1403 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -2.4270 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -2.2207 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -3.6547 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 1.5264 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -1.5911 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 2.7198 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 -1.1594 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 3.6987 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3355 2.1826 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 22 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60167871 > 0.8 > 14 49 63 20 54 198 108 189 162 133 96 86 87 172 171 170 156 70 185 101 122 165 71 151 90 75 62 126 77 176 66 24 67 79 199 22 107 52 35 88 60 188 76 37 42 166 175 161 99 97 57 196 186 167 92 32 197 127 160 89 114 36 190 15 113 82 84 146 31 58 174 118 111 91 27 59 134 16 109 125 95 4 184 41 143 28 30 173 137 112 121 164 48 33 195 72 50 144 39 163 193 128 55 180 120 19 78 179 117 44 47 150 81 106 178 169 141 145 80 74 104 38 131 139 85 45 56 40 43 177 140 68 183 34 187 181 182 51 105 73 93 61 102 7 5 147 69 115 11 53 110 64 168 132 18 94 119 201 138 65 9 155 200 6 153 191 29 25 152 8 154 159 194 12 158 142 123 135 10 46 136 157 13 26 149 100 83 3 148 17 2 129 21 98 116 23 130 124 103 192 1 > 39 1 -0.84 10 0.62 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 24 0.14 25 -0.15 26 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.16 4 -0.62 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 8 0.51 9 0.41 > 6 > 8 1 4 acceptor 3 1 2 9 cation 3 2 3 10 cation 3 5 11 12 hydrophobe 6 13 20 21 23 25 26 rings 6 2 3 9 10 15 22 rings 6 4 27 28 29 30 31 rings 6 6 7 14 16 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039616BF0000000E > 121.522 > 40.736 > 10763959 59 18409456890471059860 11828532 37 17677061264702535433 12633257 1 15791737433307756447 12778500 126 17313095337849870944 13103583 49 15068628226854454386 13150687 139 18060144219385255542 13402501 40 18409729564627731928 13583140 156 18266753544193101122 13673619 4 10087637100634097331 14251764 30 9943812179116345893 14251764 38 18263649635335591893 14681490 219 18201999885486592993 14705955 166 17677040257516909293 14725015 67 18339634556402146320 14739800 52 18115017516348959977 14767858 380 15985386685414049415 15183329 4 18335699420980934641 15238133 3 18113908195364097636 17492 54 16989126461007080282 17980427 23 17167870806591818359 18608769 82 18261397789231847635 19304152 47 17186153713914960864 19315092 285 13182200426784806364 19319366 153 16199865064448910839 20554085 129 18113903736412798567 20567600 254 18409446985732980754 20715895 44 18408887334425589672 20737093 193 14038083633982926377 21033648 29 18335694001174909208 21133410 38 17773049565941848849 21304303 282 18262797492587560771 21475661 188 18334577979349760756 21774942 28 18270681939665757273 21968339 14 18130505236705438370 23559900 14 17897184458313096271 24893992 56 18187364337858650129 25223398 141 17130414895046002150 27425 322 17096370716589149832 2838139 119 18410852187600511151 3298306 158 18270118040872560769 3459 39 17313376808657980877 34797466 226 18130510739439246589 4093350 32 17917714548881624781 4366758 6 17346872356756858598 44880168 125 13479399600762136840 513532 50 18191032213622417671 59755656 215 18408884005926434681 6004065 56 17703503397662808456 6058803 2 15193066391520610138 9981440 41 18040726869908996107 > 618.04 17.27 3.78 1.67 15.3 0.08 -0.48 -14.73 -1.21 -0.85 0.05 -0.23 0.96 2.13 > 1349.183 > 333 > 2 5 10 $$$$