53393127 -OEChem-09272321113D 43 45 0 1 0 0 0 0 0999 V2000 -3.6245 -0.7312 -1.2633 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 -0.0314 -0.2215 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -1.9367 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -1.5271 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 -2.3652 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.4856 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -0.8921 -0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2231 0.2541 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 0.7302 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 1.5374 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.7655 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -1.4793 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -1.3418 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 2.5359 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 2.9820 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 3.7421 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 3.9644 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -1.0053 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -0.8673 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -2.5255 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -0.5321 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 -0.4266 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -2.9799 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 1.6152 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -1.7055 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -0.0235 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 0.4563 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.1989 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 0.4228 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 2.3771 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 3.1698 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 4.5078 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 4.9029 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.0079 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -3.3843 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -1.7846 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -0.3823 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -3.7079 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -2.1344 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -3.4355 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 1.5550 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 2.3084 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5416 1.9943 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 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 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 53393127 > 0.8 > 1 128 65 50 166 93 174 141 5 52 117 61 127 191 125 86 194 64 69 89 134 51 104 54 131 172 55 116 107 12 151 113 110 169 175 68 106 184 155 25 33 111 62 138 196 97 39 142 126 30 181 11 102 136 195 135 24 98 53 2 18 133 157 49 122 35 146 28 137 119 13 108 187 46 120 37 161 180 103 189 26 101 144 59 139 185 171 67 99 192 19 84 92 45 178 80 15 58 74 23 14 158 188 173 41 182 90 21 112 147 79 114 27 170 121 75 152 148 183 43 76 143 163 154 164 40 186 10 149 176 145 22 72 118 38 36 6 193 16 78 48 167 56 9 81 140 77 8 70 73 153 32 165 29 31 57 177 88 115 179 87 105 17 83 162 160 82 3 42 109 66 71 156 94 63 100 85 132 96 190 91 95 47 44 130 20 60 124 150 129 34 159 123 168 4 7 > 29 1 -0.08 10 -0.14 11 -0.14 12 0.66 13 0.71 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.05 19 -0.15 2 -0.29 20 0.28 21 -0.15 22 0.1 24 0.23 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.66 7 0.36 8 0.14 9 0.44 > 6.8 > 6 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 5 1 18 19 21 22 rings 6 10 11 14 15 16 17 rings 6 6 7 8 9 10 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032EB6E700000001 > 55.3752 > 30.468 > 10074138 170 17470423163761584296 10756046 70 18201991161885288223 1100329 8 18120374250858103768 11265709 11 18338232644700772482 11578080 2 17241916330368192818 12166972 35 18201992210389908763 12403260 363 18343580729635444627 12516196 113 18337384933925909282 12549972 3 17822306711834109009 12616971 3 18202001032732776087 12730499 353 18193285306737450235 12788726 201 18045498613230066954 13004483 165 18194386811262226370 13134695 92 18409726253355113686 13140716 1 17979635968086572984 133893 2 17611142265314749778 13464514 151 18125447650858569500 13540713 5 18057593459978260703 13583140 156 18263655133157591947 13590594 115 18264210214346025993 13878862 14 18263341686792522509 14178342 30 17609781151281283611 14466204 15 18195244408793179921 14739800 52 17631158869818343104 14790565 3 17759529162959377796 14955137 171 18410575046336226434 15042514 8 17905605498074793650 15238133 3 18264498278202826063 15295992 7 18261118461380062435 15475509 84 18264209110386495249 15848702 68 18413109480608997693 15849732 13 18130781218308649559 15927050 60 17978232987534792798 17868525 174 18335696088339123705 17980427 23 17274238639298647422 17980427 26 18053649559124779964 1813 80 18200037235766355350 192875 21 18201721726323991019 20832881 197 18187650150177790915 21041028 32 18337670807080246054 21120745 212 17831017928055971690 21304253 13 18342450396937243984 21304303 172 18125724478854667848 21344244 78 18342727499341978642 21421861 104 18334284384207742128 21864079 5 18129953372653354357 22122407 14 18267321859019364569 22393880 68 17985834958709055805 22849341 161 18341334401077701834 23175994 123 18262516987782192319 23419403 2 18042943459664586732 23557571 272 13830138295395175475 23559900 14 17458348554698873999 25 1 17982461691352787052 345986 75 17898556584695230098 376196 1 17269477930350790408 4058900 60 18046361978733904236 474 4 17977667833398128237 495365 180 17967806180870736107 5104073 3 18335994142501442803 513202 73 17837215870559409894 57724786 102 18334015008428288749 5895379 119 17559412266115359409 633830 44 17981327003953432700 67856867 119 18270956951159331099 7471813 234 18342170042588398624 9981440 41 17763170745548563354 > 479.02 11.55 4.26 1.3 17.25 3.34 0.07 -2.27 -1.72 -7.79 -0.84 0.02 -0.31 -1.48 > 993.529 > 274.6 > 2 5 10 $$$$