53454660 -OEChem-05082423023D 48 50 0 1 0 0 0 0 0999 V2000 -0.4632 -1.5818 -2.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -4.5926 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -2.2998 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 1.8505 -0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 5.2517 -0.6985 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8854 5.2390 1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -1.8232 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -3.5101 1.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.0312 0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -2.8240 -0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2351 -2.0152 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -1.8712 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 -3.7396 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -0.8730 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -2.5270 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -1.8952 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 0.3661 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 0.2263 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -1.0571 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -1.0223 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 1.1416 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -0.1418 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 1.0562 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 1.0702 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 0.9574 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 2.4504 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 2.4644 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 3.1546 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 4.6258 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.9510 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -3.4792 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -4.0751 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.4516 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -2.6071 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 0.4579 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -1.9323 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -0.3214 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -1.6481 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -0.4641 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 1.9817 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 -0.2991 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 0.5191 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.5813 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 2.9602 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 2.9854 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 3.5940 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 2.6165 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 3.5568 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 12 16 2 3 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 1 5 -1 M END > 53454660 > 0.8 > 1 110 46 162 169 181 61 53 52 90 72 98 160 12 128 132 63 143 31 167 130 56 103 39 107 16 173 35 126 10 118 51 37 171 42 138 136 94 47 159 70 89 69 161 84 67 178 54 164 73 148 88 117 111 145 43 92 165 15 19 105 125 121 124 151 17 104 76 99 75 11 166 57 80 14 41 168 147 78 77 50 129 48 123 9 13 127 150 33 163 102 22 85 25 58 114 157 153 176 119 101 4 170 112 141 174 71 139 100 156 18 8 120 149 154 109 28 23 116 158 60 135 142 81 172 30 21 45 66 97 29 20 86 137 44 95 26 49 74 64 82 175 180 91 68 38 152 108 140 96 34 55 3 122 2 7 106 6 131 179 40 177 155 65 62 115 36 133 24 134 79 27 59 144 5 93 87 146 83 113 32 > 41 1 -0.57 10 0.26 11 0.57 12 -0.04 13 0.57 14 0.12 15 0.69 16 -0.29 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.18 29 0.98 3 -0.57 30 0.28 32 0.37 33 0.4 34 0.15 35 0.15 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.9 6 -0.9 7 -0.24 8 -0.49 9 -0.6 > 6.6 > 15 1 1 acceptor 1 10 anion 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 3 5 6 29 anion 6 14 18 19 21 22 25 rings 6 17 23 24 26 27 28 rings 6 7 8 10 11 13 15 rings > 30 > 0 > 1 > 0 > 1 > 0 > 1 > 41 > 032FA74400000001 > 116.7836 > 76.184 > 10165383 225 17191822739668272978 10190206 1 17905917802833450558 10675989 125 18119814608145584036 11221954 11 18265611176784851187 12156800 1 16604880935474906355 12769317 202 18116432548937857239 12788726 201 17619914954690526798 13134695 92 18124023542729872143 13583140 156 18337116670743192263 14142880 1 16901032782025726914 14466204 15 18409725149785960546 14713325 29 17399809683994666916 151778 21 18268437995669100585 15210252 30 18189909612619372620 15238133 3 18187646843533085354 17138139 8 16034032064940472748 17974551 9 17677594518908824250 20764821 26 17327172148907986165 20905425 154 17692809290004396094 21344244 78 17106195617893416827 21475661 188 18336536141187662189 21860390 5 18270109103003049613 21987440 362 18336261353460156348 23558518 356 18197479930122339447 23559900 14 18409449168272978989 238 59 18201728378811672163 25019877 29 14893872141299720974 5252454 2 17626119893879982009 57527573 199 17543021790587952104 5776283 40 18337124452833887284 6086070 43 18266166246169772775 9981440 41 17696736032642903584 > 567.23 7.51 6.91 1.74 11.19 7.47 -0.21 2.57 2.71 -5.76 -2.14 -0.49 -0.28 2.09 > 1232.379 > 306.5 > 2 5 10 $$$$