3020813 -OEChem-05032420553D 46 47 0 0 0 0 0 0 0999 V2000 0.2450 2.3636 0.3002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 2.8933 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 2.8754 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 2.6176 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -0.0852 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 0.6193 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -0.0594 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 0.6734 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.4803 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 0.6610 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -2.1705 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 1.1262 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -1.4453 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -0.0491 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 1.9297 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 0.7170 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -2.2055 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -3.5656 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -3.5913 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -4.2701 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 2.4140 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 0.0318 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 0.0621 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 1.4838 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 0.7887 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 1.6303 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 0.2297 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 1.6613 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -1.9891 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.0544 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -0.1651 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 1.3144 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 2.7978 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 0.7992 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 1.7366 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -1.7458 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -4.1176 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -4.1406 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -5.3488 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.5710 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 3.0645 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 2.9832 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 -0.9806 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -0.0361 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 0.5970 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 2.7587 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 3020813 > 0.8 > 1 24 3 17 5 19 2 21 4 15 20 22 10 12 13 14 6 11 7 16 9 8 23 18 > 20 1 1.49 10 0.14 13 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 29 0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.01 7 -0.14 8 0.14 > 7 > 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 9 11 13 rings 6 9 11 17 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002E180D00000001 > 61.8974 > 40.678 > 10319926 262 18270948130187880530 10411042 1 17906737260264543710 10693767 8 17842830028443542767 10906281 52 18200329739939565412 10967382 1 18194408783908386219 1100329 8 18411422847057626320 11578080 2 16770976907668990611 12035758 1 18340497741453365753 12293681 160 17987792999734089105 12403259 226 17838055162601878123 13052359 8 18409451401049291678 13083527 12 17688014328501845395 13140716 1 18269847577843746568 138480 1 17113259940671197815 14787075 74 18059850606667682256 14790565 3 18339651018516166176 15042514 8 18410580621461804266 15403338 16 16662883623015353090 16728300 4 17172623793737434938 16945 1 18265636323781601877 19591789 44 18122919620255072326 19784866 34 18267586806344468021 20554085 129 18056737889159096192 20600515 1 18271824418695105316 20642791 105 18336826493344951859 22182313 1 18197524889898009551 23184049 29 17980488080912978782 2334 1 18052266377306389297 23366157 5 17325767475568476044 23402539 116 18341888580728880676 23419403 2 17345185812502365530 23557571 272 18129119951587619294 23558518 356 18045221801922505936 23559900 14 18272101478951065236 266924 87 17978506438537161629 2748010 2 18196398981453973175 283562 15 18127411150819184736 3084891 72 18340487772554865056 3178227 256 18337687355937748601 335352 9 18267872872367262599 34934 24 18260546702158495170 350125 39 18266468774828079441 352729 6 18339940254381807086 4409770 3 18335695031755881636 484989 97 18264766748398853383 53917941 68 18340193146599278007 5486654 2 18411984620321857908 559249 180 18334010593233491882 59554788 191 18337676428860276900 59755656 215 18268998583954544126 9981440 41 18264775354595215848 > 438.99 8.36 4.99 0.89 8.99 4.16 -0.07 -5.79 0.85 -4.37 0.12 -0.16 -0.38 0.74 > 909.288 > 252 > 2 5 10 $$$$