53340657 -OEChem-05032418303D 69 73 0 1 0 0 0 0 0999 V2000 1.6435 2.3936 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.5360 -2.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -1.5104 0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.4522 -0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 1.5450 -1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 0.7840 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 -1.1007 -1.3867 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -1.9814 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 0.3236 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 0.5092 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3316 2.1159 2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 1.1504 0.8776 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7104 1.0619 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 1.9952 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.7212 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 2.5416 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -0.8726 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 2.5280 2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 3.3909 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 1.4540 3.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 1.1328 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -0.5370 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 0.1286 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -0.7477 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 0.1981 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -1.7418 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -0.8323 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.8522 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 -0.4863 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 -3.0007 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1169 -1.1829 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 -2.8300 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 -0.0737 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 -3.3331 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 -2.4419 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8602 -2.3971 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1497 -1.0406 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 0.3498 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 0.2156 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 1.9246 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 0.2996 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 2.7830 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 1.1790 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 3.4222 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 2.8510 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.2628 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -1.5843 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -0.8442 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 1.6773 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 3.2496 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 3.0202 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 3.1805 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 4.0769 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 3.9435 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.1138 4.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 1.2173 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 0.5221 3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 1.5260 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -1.4727 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -2.8613 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 1.2710 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 -3.6907 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1904 -0.4975 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 -3.8862 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 0.9803 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1247 -4.3039 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2782 -2.7287 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6476 -3.1310 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1589 -0.7282 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 58 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 60 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 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 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 53340657 > 1.2 > 1 66 59 159 53 130 81 146 38 41 49 40 156 145 109 110 111 75 89 134 69 63 151 113 20 157 150 31 124 54 155 144 19 141 87 35 61 148 23 36 100 93 128 127 153 4 65 77 82 162 152 125 139 96 22 6 121 136 29 122 133 163 101 48 47 116 142 50 119 2 57 160 34 143 43 12 123 114 99 135 78 21 68 37 28 115 107 52 72 60 80 95 56 64 131 74 45 46 70 91 147 117 27 76 129 73 112 92 16 30 154 85 118 83 88 108 24 158 86 94 26 13 140 17 149 132 120 55 33 106 10 42 67 15 105 8 102 71 5 84 90 39 126 161 3 32 44 138 103 104 18 98 79 58 7 137 9 51 25 14 97 11 62 > 43 1 -0.57 10 0.3 12 0.36 13 0.3 14 0.3 15 0.57 16 0.3 2 -0.57 21 0.71 22 0.71 23 0.1 24 -0.24 25 -0.15 26 -0.15 27 0.23 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.66 5 -0.66 58 0.37 59 0.27 6 -0.73 60 0.27 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 8 0.03 9 -0.57 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 7 9 23 cation 4 11 18 19 20 hydrophobe 5 7 9 23 26 27 rings 5 8 24 25 28 29 rings 6 26 27 30 31 34 35 rings 6 28 29 32 33 36 37 rings 6 4 5 10 13 14 16 rings > 37 > 1 > 1 > 0 > 0 > 0 > 1 > 44 > 032DE9F100000001 > 92.3801 > 71.246 > 10076449 9 18411986870831590130 10169797 241 18263346131291980418 10190206 1 15791737399195587585 10533779 1 14260253977782077275 11059845 2 13830124014270207349 11103572 155 18124599686785955051 11411753 3 18263063535804572101 11478447 183 17167859773448407119 11497681 19 18261114075712090172 11578821 258 10375281437753836970 11621639 148 18336259155085278676 117089 54 18114187484113375011 11823591 26 12612757913172941624 11828042 226 18269837670763397640 131258 43 18114467841876544476 13150687 139 13479133454902993760 13673619 4 18412261739832374128 13690498 29 18337382760276539508 13782708 43 18409438185408463945 14150023 24 10809346650946016304 14950920 106 17560235951254476025 15021287 119 16558741335002607849 15392192 29 17603596227567589851 15669420 48 12396308063014272409 1577012 14 16515679988355091372 16067689 68 18202014231204641835 18608769 82 18335139808254044399 19246450 95 16630253502864639321 20982279 24 17916600730718234878 21344244 246 17677061255938917964 21927370 108 17703233919257391824 23569917 315 18268153047182867830 23729398 52 18129099095385842248 24771750 20 18194123139283998260 25269216 80 16950281815600470803 255183 451 17968379052209284717 2747138 104 17917139525637484592 2838139 119 8646474220105207603 3552219 110 17203613688455383768 393628 179 11530769236173420942 397638 26 12895355494933222207 397638 5 7853574570321767678 4149490 64 18335695002678132498 4169191 19 11458421315035187583 4173938 188 18408879621983189866 437795 83 12251894885253829791 44880168 125 18338513166464152143 44880568 143 17676769773883605932 484989 97 18408885148466473426 504843 32 11819576817433420968 5104073 3 15840695448251432169 5372103 7 8142093048315727923 54039377 194 18335706061348273767 58083652 198 17131536289505705944 6058803 2 15360479122908647665 636775 8 18334019376167364318 6691757 9 14476952385855011157 999808 66 18342455932992112447 > 713.95 27.23 3.73 2.18 16.67 0.26 -0.78 32.75 2.16 -1.19 -0.83 -2.36 -1.83 4.08 > 1555.25 > 386.7 > 2 5 10 $$$$