70718279 -OEChem-03292406043D 53 56 0 1 0 0 0 0 0999 V2000 -5.1959 -3.0000 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -1.1712 0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 0.3287 0.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 1.2483 0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 3.4842 -0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -0.0729 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 2.5486 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -0.1692 0.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4414 -0.7065 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -2.4502 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -0.7322 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -1.7730 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -3.4755 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.1337 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 0.1243 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 1.1986 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 2.2943 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -1.0808 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -1.1107 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.1309 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -2.4579 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 2.4049 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -2.7554 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 3.5086 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 2.4023 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 3.2250 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -4.0767 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.0448 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.2040 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 -0.4990 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -2.3223 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -2.8864 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -1.4523 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -1.2421 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -1.9449 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -1.4545 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -4.4107 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -3.7056 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.2656 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 0.3194 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 2.3099 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -2.0116 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -3.2325 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -2.4564 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 2.4789 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -2.7752 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -1.9484 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 4.4728 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 2.6859 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 4.2965 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 -4.0741 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -4.2497 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -4.9122 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 24 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 26 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 22 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 70718279 > 1 > 1 150 132 40 78 120 88 79 59 142 140 123 26 139 35 61 76 92 145 172 173 55 43 121 50 152 148 18 126 180 134 127 39 87 52 38 171 37 175 53 64 137 71 100 143 96 133 101 30 82 62 113 130 104 166 138 32 31 146 27 2 28 128 162 56 57 105 111 163 131 14 124 102 83 141 164 168 160 119 165 75 19 167 161 114 135 116 22 125 70 108 153 177 24 34 86 89 103 51 91 85 80 23 147 154 176 94 157 106 5 16 36 174 13 99 98 73 179 169 149 44 48 6 136 21 122 42 107 54 158 109 155 72 93 151 178 41 77 117 129 65 11 110 45 46 95 17 33 10 81 115 144 67 9 84 159 74 58 29 97 170 15 25 60 4 20 90 3 66 49 7 63 12 68 156 69 112 47 8 118 > 33 1 -0.56 10 0.27 11 0.37 12 0.28 13 0.28 14 -0.14 15 0.07 16 -0.15 17 0.16 18 -0.14 19 0.37 2 -0.81 20 -0.03 21 0.06 22 -0.15 24 0.16 25 -0.15 26 0.14 3 -0.87 39 0.4 4 0.6 40 0.15 41 0.15 42 0.15 45 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.58 7 -0.71 8 0.41 9 0.27 > 8.2 > 12 1 1 acceptor 1 2 cation 1 27 hydrophobe 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 7 20 25 26 rings 6 1 2 9 10 12 13 rings 6 4 6 15 18 19 20 rings 6 5 14 16 17 22 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0437134700000001 > 63.2175 > 61.024 > 10165383 225 17611195862116912413 10670039 82 18114753758398110956 10764073 3 18058187046344691673 11045515 52 17969495099671821357 12107183 9 17914074017977971067 12403259 226 18409445894911722432 12623949 98 18199765789068997023 13383665 225 18115041773823887188 13690498 29 18336279946156802302 140371 6 17972325285282384065 14251757 5 17904773180704773268 14347332 77 18261663822593379587 14910302 57 18410014312258453687 15361156 5 18262815045659203382 15392192 29 17626681401568592366 15840311 113 18411149039578500513 15961568 22 17824259521795171164 17492 89 18343022181522861594 17909252 39 18342185487928962386 1813 80 17677894715996130239 19311894 1 18051696546836537210 20286276 3 18412270514687755008 20693207 138 18409455760662740910 21133410 32 16737821014913501202 21307412 95 17768257808347445558 221357 26 18410573976777891930 221490 88 18412826876535643736 22393880 68 18262797350826486610 22440779 20 17101771414593617498 23557571 272 18114173198518859101 23559900 14 18341327816607922818 32027 91 17838616661579793250 350125 39 18409448128558564384 44062 13 18265618675872116246 46194498 28 18410577314500224518 469060 322 17622694915143446933 5252454 2 17461719489439696445 5281201 14 18411700955027487364 59755656 215 18338518676663872264 621550 34 18196648721043622488 6287921 2 18260555571087295652 7399639 24 18124303059428368464 9709674 26 18412260623267178954 > 519.89 12.28 5.39 1.35 3.72 0.49 0.89 9.21 1.08 0.14 1.23 0.14 -0.26 4.82 > 1107.627 > 287.2 > 2 5 10 $$$$