5470308 -OEChem-05102400433D 48 49 0 1 0 0 0 0 0999 V2000 -2.2265 -0.7903 -1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -2.2750 1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 1.0164 0.4003 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7343 -0.2122 0.4347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1607 -1.2674 -0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1144 0.3494 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.5546 -0.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6714 1.9912 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 1.7197 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 0.7855 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.2632 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 -2.5441 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.0495 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 1.2335 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5787 0.9951 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 2.2122 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 0.0187 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -0.2345 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -1.1308 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -0.6232 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -0.2912 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 0.4769 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -2.1651 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 3.0190 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 1.8280 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 2.4818 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 1.7165 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 0.4384 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 1.7484 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 -2.3600 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -3.3212 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -2.9435 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -0.8225 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -1.4707 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 1.6920 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -3.1913 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 1.9584 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 0.6248 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 2.4409 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 3.1586 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 1.8086 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -0.9435 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 0.4190 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 0.7184 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 -0.7007 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 -2.1034 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3357 -1.3016 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 -0.6726 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 34 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 M END > 5470308 > 0.8 > 1 11 25 19 17 18 2 9 15 12 10 20 4 8 13 16 22 7 23 14 21 24 5 3 6 > 14 1 -0.68 10 0.41 11 -0.28 13 -0.29 14 0.14 2 -0.68 3 -0.81 33 0.15 34 0.4 36 0.4 4 0.27 5 0.28 7 0.42 8 0.27 > 5.2 > 10 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 5 13 14 15 17 18 hydrophobe 5 3 4 6 8 9 rings 6 3 4 5 7 10 11 rings > 19 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 0053786400000001 > 32.4879 > 50.824 > 10062212 137 18341611550842828550 10291535 26 16056607520959231570 11036077 51 18408045130210197955 11315181 36 18410569626682740394 12011746 2 12757146909450071019 12107183 9 18266459802878970176 12236239 1 18334295366375534968 12553582 1 17749097869456444080 12633257 1 18260830393475519678 12916754 54 17750514159864208007 12969540 37 16537633228347638191 13073987 5 18336266863933669136 13403585 85 17917703626484080464 13583140 156 17458349632867359001 14004511 7 18409735062317219892 14251764 38 16845852404085665248 14420673 8 18268997480164292462 15375358 24 16271934795879923028 15442244 35 18335143141533391940 15537594 2 17676204638086937242 16945 1 18130802182739671281 17349148 13 18411138078046403198 17492 89 18191590967756494866 17980427 23 18201998867526297396 1813 80 17458918037640035206 19141452 34 18410573960025388038 19489759 90 17775281647470246648 20279233 1 16343712040370089724 20600515 1 17846228734712263736 21524375 3 18339654360406196209 21728266 224 18201710795284361662 2306618 200 18260820523350640261 23402539 116 18272646844274849821 23557571 272 17560810951852271788 23558518 356 18044950201202086178 23559900 14 17631468799723217420 23598291 2 18187931750040622100 23728640 28 18272654579532237167 2838139 119 17822846486492914213 312423 11 18043261334151429478 345986 75 17678158427094204552 5104073 3 18339928220379466064 559249 180 18410007715505171986 5706482 22 18412833477710558035 573450 72 18413105078626000994 7226269 152 18131351869570819776 7615 1 18264498462633738620 9862522 239 18118116979029353693 9981440 41 17253715391932359152 > 374.29 10.5 2.36 1.27 16.36 0.42 0.24 0.79 -3.15 -1.79 0.1 0.1 -0.21 -2.05 > 752.14 > 222.2 > 2 5 10 $$$$