159786 -OEChem-10101916033D 53 54 0 0 0 0 0 0 0999 V2000 -4.7758 -0.4927 1.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -0.4934 1.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.7176 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 0.6285 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 0.6279 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -0.6589 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.6580 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 1.9633 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.9624 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.5735 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 0.5732 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.5488 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -0.5495 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -1.7812 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.7816 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -1.8363 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -1.8364 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 2.7107 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 2.8622 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 2.8624 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 2.7088 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -3.0591 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -3.0595 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -1.6289 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.0956 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 1.8824 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 1.8824 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.4851 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 1.4819 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.7953 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -2.7926 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 2.9727 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 3.6409 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 2.0975 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 2.3587 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 3.7943 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 3.1286 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 3.1302 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 3.7939 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 2.3593 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 2.0955 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 3.6397 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 2.9691 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -3.0720 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -3.1899 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -3.9300 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -3.0812 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -3.9315 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -3.1807 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 0.3563 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -1.3543 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 0.3292 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -1.3502 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 159786 > 0.6 > 1 17 16 9 6 12 14 5 8 2 3 15 11 20 18 10 4 7 13 19 21 > 27 1 -0.9 10 -0.15 11 -0.15 12 0.1 13 0.1 14 -0.14 15 -0.14 16 -0.15 17 -0.15 2 -0.9 22 0.14 23 0.14 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 4 -0.14 5 -0.14 50 0.4 51 0.4 52 0.4 53 0.4 6 -0.14 7 -0.14 8 0.14 9 0.14 > 4 > 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 8 18 19 hydrophobe 3 9 20 21 hydrophobe 6 4 6 10 12 14 16 rings 6 5 7 11 13 15 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002702A00000001 > 91.9563 > 40.596 > 10366900 7 18267022953962481467 10670039 82 18194977455070028628 10759866 29 18411707599289510536 1100329 8 14881445795283935726 11405975 8 18334856078255278123 11552529 35 18410570721193207743 12107183 9 17976537217569455906 12160290 23 15983675944042318526 12363563 72 15140950807326067838 12403259 118 18342164579495473656 12403260 363 18199459975055302021 12633257 1 18196378004817628441 12670546 177 10159694694313212218 12892183 10 18335140942035291671 13140716 1 18336827498314389438 13533116 47 18408318895931439543 13583140 156 18409722946145769959 14081887 123 18264773336292999475 14178342 30 18188207705688977662 14223421 5 18411422842593542255 14251764 38 18270680844913398085 14289901 80 18262241122042761171 14341114 176 18410860936538771810 14341114 328 18340495580858150419 14420673 8 17829331289413405450 14466204 15 17543905707257113045 14787075 74 17757551133008355719 14790565 3 18337670945047454380 14866123 147 16178766239355513870 14955137 171 18343581829342569542 14957384 54 18190733151007213289 15238133 3 18194690263507001716 17492 89 18408887351500463906 1813 80 16443355225781967054 19078846 21 18340487747386363750 192875 21 17843953750469591017 20681677 76 18412539916553425813 20715895 44 17909547260172348001 20739085 24 18114177562823148572 21033648 29 17130125530288156634 21065198 57 18335981978167720215 21065199 12 18407761443108622875 21756936 100 18055914548941078500 21859007 373 17388242456488091325 21864079 5 18059287781458002348 22749437 52 17916307134536302889 235170 7 12175036780134887545 23559900 14 18128549167033978294 3117164 225 18264201414105489130 392239 28 17834117824268671138 474 4 17913769423482462013 5081480 168 16699521609663935524 5104073 3 18337674221131237491 6328613 192 18268436729191181998 6442390 28 18047758393139914838 7097593 13 18337104545491287862 9709674 26 18342741771634763111 > 463.37 10.05 3.91 1.31 0.02 0.82 0.15 1.66 -2.93 0 -0.82 0 0.17 -0.01 > 974.211 > 264.3 > 2 5 10 $$$$