50914148 -OEChem-04252407463D 69 72 0 1 0 0 0 0 0999 V2000 -2.9992 -2.5883 -0.7950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.0698 1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 0.9459 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 1.4135 -0.1244 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0247 4.0180 0.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.1377 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 0.7844 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.2125 -0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5778 1.9436 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2966 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.1309 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2116 3.2322 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 1.4702 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.0533 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 3.1627 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 3.4835 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 1.3654 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -0.0949 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 1.2242 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 -0.8250 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 -0.0833 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -2.0980 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2013 -0.4623 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -1.4348 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 0.6464 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -0.2922 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 -3.0084 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 -1.3727 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 -2.1240 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.9740 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 -2.6457 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -3.3529 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -3.2026 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -3.8921 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 2.7275 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 0.6405 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.6296 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 2.6714 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 2.7725 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 3.9453 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 1.4801 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 2.1440 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 1.8661 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 0.6718 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 3.7944 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 2.6781 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 3.7783 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 3.9382 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 3.9491 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 0.2696 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 1.6802 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 1.7016 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 4.6856 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 1.0657 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 0.5229 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 1.6890 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 0.6705 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 0.1968 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 0.6625 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -0.7738 -3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -0.9287 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 -4.0043 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 -1.0910 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 -1.7562 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.4726 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 -3.3545 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -3.8928 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 -3.6250 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -4.8498 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 53 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 50914148 > 1 > 1 22 125 96 62 126 136 145 103 26 77 95 113 112 130 102 120 63 75 85 76 97 61 39 118 56 71 122 144 104 59 146 88 30 143 65 66 84 91 19 98 80 15 117 137 48 148 78 138 49 107 123 127 99 29 101 41 82 79 106 73 25 105 140 33 133 116 87 50 60 100 5 131 114 119 83 86 69 12 52 38 14 124 35 42 16 17 54 93 72 23 142 47 28 81 111 90 70 13 40 20 129 115 92 31 44 147 9 43 94 36 134 135 21 27 139 4 68 110 55 32 11 109 2 24 57 18 45 121 132 108 53 37 128 89 6 64 51 46 10 8 7 74 141 58 34 67 3 > 40 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.44 22 0.18 23 -0.15 24 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 5 -0.9 53 0.36 54 0.37 55 0.15 6 -0.48 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 -0.73 8 0.27 9 0.27 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 21 25 26 hydrophobe 3 9 16 17 hydrophobe 6 20 22 23 27 28 31 rings 6 24 29 30 32 33 34 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0308E36400000001 > 119.9688 > 60.896 > 10169797 241 18059848464285479950 10622 236 17897998037294498026 10928967 22 18340783593107524670 117089 54 18339929195216508262 11966995 16 18335694001491888775 12107183 9 18201171970858730761 12633046 712 18264192639529781412 13533116 47 18058453282276302401 1361 2 18339641273298045346 13690498 29 18260546689057614365 13782708 43 18408601483309616973 14040221 299 17989213641830116679 14068700 675 18202004335013766931 14347332 77 18335981991342389153 14394314 77 18412832369340347305 14910302 57 18334005082178462861 15001296 14 18268988855152511430 15019793 15 18196366155277795655 15250474 111 18192719934601731104 15274700 259 17970052359310833645 15351339 4 18260258629833041250 15361156 5 18041856033737554237 15911013 46 18338237184443956689 16628084 112 18260831445653310579 17909252 39 18341046325021042538 18393751 57 17479715557288197089 19315092 285 17987805244738298601 208703 8 18272373014994365926 21033648 29 13686030778404860003 21585483 132 17914881261809459271 21703447 108 18130784615780957096 23522609 53 18122099522020497341 23559900 14 17970351636104272997 23569914 152 17834357213778532407 23569943 247 18408042897433943963 25222932 49 18342173393290709086 32027 91 18341602751061513533 404807 14 18340492171292362587 437795 163 18336264553837804422 439807 62 18334296439895994647 444735 86 18187077356407337986 46194498 28 17822010964602471772 463206 1 18338523035497028338 508706 21 17676491613882610146 5104073 3 17917992758823601352 513202 73 18260831480244819605 5309563 4 18343024380572270032 5776283 40 18121509213763145524 6422251 121 18334569144745016675 6697151 62 17917412238750022945 70251023 43 18336545031659559225 7970288 3 18340484478541795954 8863177 126 18341893017103121100 9831232 110 18336542819782627933 > 669.91 18.16 5.15 1.49 3.79 0.2 -0.47 17.98 -2.09 -1.48 0.95 -0.7 -0.38 -0.54 > 1419.117 > 374.2 > 2 5 10 $$$$