25382 -OEChem-04262422543D 47 49 0 0 0 0 0 0 0999 V2000 4.8149 -0.5924 -0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.8792 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -0.6063 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 1.6474 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.2616 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.9700 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.5108 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 0.9229 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 1.5961 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -1.3585 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 3.0570 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -1.1752 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -2.5894 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.7082 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -0.5139 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -2.6834 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 3.7747 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -3.2940 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 3.1002 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.2610 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -1.2807 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -0.5287 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 1.9521 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 0.4254 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.4230 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 1.5812 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 2.6412 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 1.1398 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.9259 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 3.6284 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -2.2584 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -3.1005 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 1.2769 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -0.5148 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.4726 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 -3.2318 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 4.8596 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -4.3198 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 3.6552 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -2.3054 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.2835 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -1.3072 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 -2.3100 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 -0.7447 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 -0.1837 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -1.5013 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 0.2099 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 12 2 0 0 0 0 8 23 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 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 25382 > 0.6 > 4 1 9 3 6 5 8 7 2 > 29 1 -0.81 10 -0.15 11 -0.15 12 -0.29 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 0.27 21 0.27 22 0.27 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 5 0.03 6 0.03 7 -0.06 > 3.2 > 5 1 1 cation 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 6 3 5 10 13 16 18 rings 6 4 6 11 14 17 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000632600000004 > 96.8654 > 25.407 > 10165383 225 18042681698767463589 10319926 262 18196347288298224890 10411042 1 18338799038727705731 10967382 1 18265884758133904777 1100329 8 18411142415995397593 11578080 2 16592477684194025956 11680986 33 18268138945670046129 12035758 1 18411706478328920593 12173636 292 17976821982602034260 12293681 160 17981587287377206305 12403814 3 17241050898985267685 12553582 1 18410566271569841243 12788726 201 18196650683859358304 13027679 85 18410854348117091813 13140716 1 18411127065360041873 13149001 5 18337370717451836141 13540713 4 17900529383939716531 138480 1 15528553502661235408 14223421 5 18048868895362057073 14251757 5 18335427841782556862 14790565 3 17979641134658534241 14866123 147 18269563745283177969 16945 1 18121476000337557033 17357779 13 18201990028467192896 1813 80 17986977286776219222 20510252 161 18124876750788931512 20871999 31 18408319973498518215 21339142 36 18410857655004286126 21339142 51 18410009927212687486 22182313 1 18195789972297286168 2297311 6 18339375114496783678 2334 1 18264753515256233769 23352939 185 18270693089405573922 23419403 2 18046606057065547487 23557571 272 18341345404994917774 23559900 14 18266169711427437673 23566358 27 18119542169890632409 238078 22 18410017619725850932 2748010 2 18266437975427806089 2818148 4 18120679043164531809 3178227 256 18264220128043103537 335352 9 18410291432992673703 350125 39 18335140908376971761 394222 165 16883279569177894609 5486654 2 18265338296148852837 70251023 43 18054774342108425951 7237137 82 18260558831188480310 7364860 26 17907579477591073827 81228 2 18057056709108690112 84936 31 17557715951184735511 9709674 26 18122052372032149291 > 447.77 8.45 4.21 1.17 14.1 2.04 -0.49 -6.27 -2.4 -2.69 1 0.26 0.1 1.49 > 961.904 > 246.9 > 2 5 10 $$$$