62740072 -OEChem-03282412203D 35 34 0 0 0 0 0 0 0999 V2000 3.3278 0.0872 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 0.3173 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -0.0630 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 0.0268 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -0.2425 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 1.0380 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -1.4631 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.2238 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 0.1274 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 2.4847 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -2.6560 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 1.1220 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.5550 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.0174 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -0.6765 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -1.2233 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 0.5021 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.9283 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 0.8768 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -1.5963 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.5064 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -0.9990 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 2.7057 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 2.7052 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 3.1672 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -2.5813 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 -3.5802 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.7548 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 1.1396 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 1.3137 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1846 1.9469 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.5327 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 -0.5898 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 0.1935 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.2199 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 62740072 > 0.6 > 1 38 23 43 29 32 48 14 45 44 40 46 11 3 41 4 27 21 28 20 7 2 5 42 17 33 24 31 16 47 34 35 8 37 15 12 18 6 30 9 10 19 22 13 26 25 39 36 > 5 1 -0.65 2 -0.57 3 0.06 35 0.5 9 0.66 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 3 1 2 9 anion 3 8 12 13 hydrophobe 6 3 4 5 6 7 8 hydrophobe > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03BD566800000001 > 21.8056 > 35.589 > 10353120 184 18059592281516724121 107287 299 18260838111252435507 11031198 65 18335144180672650351 12326174 3 17845923091647745840 12725867 57 18057303016713690064 12932764 1 18341323457854147823 13380536 261 18052846670606601878 13380536 305 18270402818320094488 14344429 50 18342457079616420352 15775835 57 18411418436173471695 16945 1 18272938227772455498 18186145 218 18339938094366886612 187816 3 18342190972612755316 20233049 118 18335130977795528496 20339313 130 17203058455771845209 20645477 70 18189607260128583991 20711985 344 17342392782316529744 21524375 3 16154851217289759316 21730867 7 18409160030789665155 230 275 18200294624323461249 23402539 116 17917722249435771836 23419403 2 17036636199803395642 23526113 38 18199207211687071166 2748010 2 18049724323713519395 3060560 45 18202557384867351127 3248919 1 17531514426524340591 3250762 1 17621886813226425794 4175511 335 18408884001457114847 4369600 1 18273219681506477306 5337951 7 18058457671537297064 74978 22 18059847368694149631 8030462 33 18339069415998916813 81228 2 16896791372961306699 > 255.8 5.39 2.07 1.33 5.77 0.25 -0.25 -0.02 -0.8 -1.1 0.62 -0.43 -0.34 0.48 > 476.841 > 161.2 > 2 5 10 $$$$