667550 -OEChem-03282420583D 33 34 0 1 0 0 0 0 0999 V2000 4.1742 -2.4668 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.8068 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.1875 0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -0.2051 -0.1915 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1594 0.6222 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 0.4827 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 1.2593 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.5367 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 0.0376 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 2.1717 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 2.3112 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 1.1128 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.7053 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 0.1384 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -0.6286 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -0.0290 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -1.5631 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 -0.9635 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -1.7306 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 0.0429 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.2252 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 1.6586 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -0.3331 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.1068 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -0.4730 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 2.7794 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 3.0232 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -0.5423 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 0.5566 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -2.1609 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -1.0943 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -2.4582 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 -3.4222 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 667550 > 0.6 > 1 12 11 2 6 5 9 3 7 10 4 8 > 28 1 -0.65 10 -0.15 11 -0.15 12 0.4 13 0.66 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 4 0.2 5 -0.14 6 -0.15 7 0.09 8 -0.15 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 1 3 13 anion 6 14 15 16 17 18 19 rings 6 5 6 7 8 10 11 rings > 19 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000A2F9E00000001 > 58.9326 > 35.58 > 10465860 71 17095520746966345933 11543360 7 17603594036206061988 11582403 64 16031735537469397533 12202030 40 18335977618823309521 12363563 72 18130504128788388558 12506688 2 18411422812570956106 12553582 1 17917993858614251606 12596599 1 17418095450721789983 12596602 18 16414912088205161931 12670546 177 17023188278878546287 12707595 3 18202562873851126092 12714826 92 18411141303150176277 12824470 246 18337397041153217496 13103583 49 17774182157322926531 13140716 1 17411876755084726712 13533116 47 18128538352923427035 13544592 145 18334564721202488581 13544653 18 18412268332585762758 13583140 156 17200785890329289081 14022347 108 17385996300319214057 14251745 187 18040997362279257579 14251764 30 17631754693857701382 14386348 63 18262233425735738299 14866123 147 17909270174609022209 15375462 189 18202002157270097174 15422964 175 18341040895639288416 15635459 17 18409165541032590139 15664445 248 17531524403201145829 1813 80 16916247532194855612 18222031 100 17346597469399760372 19049666 15 18338782456138407817 19862831 5 15357972373909319289 20281475 54 18408047311994951029 20626108 58 17605258607064666034 20645477 70 18060128890630859173 20693207 138 18335133163891600068 20832881 197 18341613681658031289 20871999 31 17530684333726002269 2215653 11 18408315606318527759 2255824 54 17987236823007247024 23557571 272 17895739764669652732 23559900 14 18187638107157915156 27216 239 9870879373749011271 2871803 45 18186239519782918762 31174 14 18130499846400338041 3286 77 18272652376487762201 458136 41 18054224616279914696 474 4 16268250525710133841 4921388 177 16588037809328845963 5262128 65 17167876265362928116 57527585 103 16885298289364229827 77492 1 16056318470124654257 7970288 3 17775012249826334294 81228 2 18040705966514149157 90316 7 14979963562262215515 9709674 26 18261385676516736879 > 373.4 8.15 2.56 1.44 2.85 0.26 -0.15 5.72 -1.07 -1.67 0.75 0.06 -0.53 1.32 > 805.906 > 204.1 > 2 5 10 $$$$