71254267 -OEChem-05072402373D 42 42 0 1 0 0 0 0 0999 V2000 -3.9793 -0.1854 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 0.7847 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 1.4391 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 0.0232 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -1.2278 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 0.0453 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -1.2321 -0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3843 0.0079 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -0.0620 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -0.1023 0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2476 -0.4904 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 0.4710 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -2.5596 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -0.5253 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 0.4360 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -1.5251 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 0.7843 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 0.3594 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 1.4467 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 2.1123 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 -1.3423 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -2.0986 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 0.9188 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 0.2160 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -1.0820 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 0.3178 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -0.8562 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 0.8592 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 -3.3963 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 -2.5634 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -2.7310 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -0.9187 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.7998 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 -1.9534 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -2.1922 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.5235 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9194 1.0016 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 2.1983 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 2.5701 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6628 1.3854 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2443 2.8946 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2154 1.3601 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 71254267 > 0.8 > 2 108 67 47 8 163 168 130 41 58 19 94 113 140 21 71 42 150 46 167 64 115 79 60 5 38 104 68 178 18 157 107 131 27 169 149 174 76 77 23 124 172 152 36 112 99 4 154 139 12 1 32 100 155 62 85 16 120 63 109 96 73 127 102 111 82 29 74 75 166 52 116 50 78 66 138 83 114 117 181 119 24 144 145 158 59 122 28 91 164 136 129 55 56 95 141 81 110 65 176 53 118 121 90 31 33 10 132 54 9 148 143 51 40 92 170 25 179 86 103 87 128 39 22 84 72 123 13 106 61 177 105 135 30 26 15 159 44 43 151 37 88 134 156 175 45 165 97 57 180 69 142 125 48 11 14 3 101 153 17 137 126 171 80 89 35 6 98 49 34 146 160 7 162 133 70 173 147 93 20 161 > 21 1 -0.43 10 0.2 11 -0.15 12 -0.15 14 -0.15 15 -0.15 17 0.66 18 0.66 19 0.06 2 -0.65 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 4 -0.57 42 0.5 6 0.14 7 0.28 8 -0.14 9 -0.14 > 8 > 7 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 17 anion 6 8 9 11 12 14 15 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 043F40FB00000002 > 35.3192 > 35.581 > 10554248 39 18341603768240711263 10912923 1 17968088771969140626 11089746 13 17704061889750710811 11315181 36 18260547866342656015 11545043 162 18272087257718794899 11646440 116 15213020457801315492 117890 112 18412263934628941876 11796584 16 18412265034542210874 12011746 2 17060342928849764888 12236239 1 17894912927645661915 12596602 18 17749115491433414401 12616971 3 16443350900601972863 13167372 99 18335139748034610668 13533116 47 17895188858336863826 13668630 136 14189569746153404077 1420 363 14418135106005321032 14251764 18 18335139804591423823 14849402 71 15575578970973303692 15048467 5 18409450284341989972 15183329 4 17489307456246467305 15716309 27 8214138569311174441 17834072 8 17132115744886102305 17844677 252 18269559510223890849 18222031 100 15985106319029232626 19489759 90 17989483022700257211 20281389 69 18408884023427855881 20621476 66 18335424539337730689 20681677 155 18114181951752042003 21054139 6 11167940251530091277 21150785 3 13326850041703810760 21623969 137 14201397166367273609 21709351 56 17131544033510698477 220451 1 17894351081594196842 22224240 67 15791735200805380521 23081809 10 18410004455308457303 23402539 116 18187361068845458918 23536379 177 18261110781393065594 23559900 14 18201432614315179465 300161 21 18186795902725829386 3004659 81 18411138005459564770 3545911 37 17632578266990271931 4072396 5 17560794386759919278 4073 2 18187369869523988834 5104073 3 17968093174284050809 542803 24 18040433304150284106 59755656 215 16415481523516982652 59755656 520 18410847747453991063 6328613 192 18410013260102547585 7226269 152 18342458110957373353 > 388.11 17.6 1.77 1.08 6.59 0.46 -0.02 -6.94 -0.58 2.52 0.1 -0.53 -0.12 -0.75 > 783.385 > 226 > 2 5 10 $$$$