70345685 -OEChem-05042401443D 51 54 0 0 0 0 0 0 0999 V2000 -3.2141 -1.1324 2.1500 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -1.3114 2.2579 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 0.6510 2.2755 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 1.0196 -0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 1.8030 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 1.5181 -0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.5989 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.6236 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 0.8739 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.4525 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -1.8910 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 1.6735 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 0.8970 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 2.8765 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.1587 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 2.9848 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 3.6177 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -3.1123 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -0.5400 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 0.1815 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 1.0991 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 -1.2157 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -0.5809 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -0.1103 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -0.4943 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -1.1929 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 -1.2598 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -0.0849 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -2.3839 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 -1.2088 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -2.3584 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -1.1995 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -2.0502 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -1.8667 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 3.3264 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 3.6177 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 4.6770 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -3.0772 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -4.0250 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -3.1961 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 0.7253 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 1.1463 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 2.0102 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2559 -1.7667 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 -0.4759 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 -1.7190 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -1.2929 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 0.8040 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -3.2793 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3095 -1.1893 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -3.2337 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 70345685 > 1 > 2 42 51 123 124 110 92 33 52 71 117 57 126 13 120 129 99 109 20 32 100 55 38 79 35 30 105 1 53 15 114 125 87 59 74 95 85 93 67 36 111 58 116 45 113 84 75 83 96 72 97 50 103 43 106 62 34 73 122 104 107 24 101 118 115 91 63 21 41 127 40 27 102 56 94 47 7 89 19 23 3 108 119 112 70 54 69 16 37 77 88 98 29 4 48 14 128 80 76 44 25 17 39 60 28 11 46 61 66 18 86 121 78 68 31 90 8 10 22 12 49 5 65 82 6 9 26 64 81 > 43 1 -0.34 10 -0.15 11 0.18 12 0.12 13 0.57 14 -0.18 15 0.09 16 -0.15 17 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.42 22 -0.15 23 1.16 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.33 7 -0.24 8 -0.18 9 -0.2 > 7 > 8 1 18 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 9 10 rings 6 15 19 20 22 25 26 rings 6 24 27 28 29 30 31 rings 6 6 9 12 14 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043163D500000002 > 85.3667 > 40.696 > 10 15 13110957652282250374 10319926 262 15410900673442999708 11545043 162 17168142373115464661 11796584 16 17168134663622853592 11991303 11 17608928677799406140 12166972 35 18131344250156307680 12236239 1 17417257675413466085 12342043 65 17460050680382126457 12422481 6 17560524989083188748 12760667 363 18410009910428398652 13383668 40 17749390309606526587 13533116 47 18200583813452007208 13583140 156 17677320753514596225 13782708 43 17895471539798600467 13862211 1 18342172267740115484 14955137 171 18409172121143520592 15183329 4 15791724179465520444 15420108 30 17771913722947922777 17349148 13 17988644137587055140 20028762 73 17989202685299530910 20567600 75 17603301565965458142 21682296 61 18410572860144553774 23522609 53 18056788553148240208 23559900 14 18197485427912183756 23569943 247 18128813058715928182 25269216 80 14707505688647483034 2748736 6 8574425414266823126 3004659 81 18113892759346470924 312425 54 16343710898167278134 3383291 50 18409444795891400458 34797466 226 16226332632801491733 392239 28 17275392005447599537 4340502 62 14117800241278363756 46194498 28 17095521825562359180 5104073 3 17631738308346067369 5265222 85 16443637890464384578 54039377 194 18262800637410618890 56633871 153 18342740711062618758 > 599.42 17.04 3.18 1.7 18.35 1.53 0.42 -11.82 0.83 2.71 0.12 -3.67 -0.59 -0.96 > 1326.018 > 323.5 > 2 5 10 $$$$