21593026 -OEChem-04192412463D 40 41 0 0 0 0 0 0 0999 V2000 1.1555 2.4273 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.3729 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.2934 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 0.6312 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -0.5801 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 0.6519 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 1.4063 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -0.5995 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 1.3240 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.2685 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 2.2056 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 1.2787 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.2299 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.6134 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 2.0843 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 0.6488 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -0.6043 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 2.9214 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 1.0407 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 -2.8918 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -3.1664 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 0.7112 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 2.0957 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -0.7126 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 2.9818 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 2.2562 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -2.2076 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.7048 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -3.3715 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 1.1357 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 -1.0947 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 3.4735 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 2.2877 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 3.6505 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 0.5479 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 1.5040 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.2656 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 -2.8835 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -3.1946 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -3.3668 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 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 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 21593026 > 0.8 > 4 24 25 31 15 36 26 34 13 11 22 37 29 38 5 40 6 10 35 17 8 21 39 9 20 28 23 12 30 14 33 3 18 19 2 1 32 16 7 27 > 30 1 -0.57 10 0.47 11 -0.29 12 -0.15 13 -0.15 14 0.51 15 -0.28 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.57 20 -0.29 21 -0.3 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.87 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.12 40 0.15 5 0.11 6 0.09 7 0.28 8 0.09 9 0.47 > 5 > 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 cation 1 3 donor 3 15 18 19 hydrophobe 6 4 5 6 8 9 10 rings 6 6 8 12 13 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 01497BC200000004 > 54.1455 > 40.615 > 10064457 181 18198905816346288201 104564 63 18339924925934054863 10493431 412 18337113371622636120 10967382 1 18188485749508869596 1100329 8 18338800117307692497 11578080 2 17773587407078088305 12293681 160 17183082764510114477 12293681 4 17703514311353899840 12390115 104 18338530745760065292 12788726 201 18196946688478270815 13134695 92 17694497453186896551 13140716 1 18261388923870598736 13540713 5 18333450967515796036 13583140 156 16988836194564520250 14178342 30 18338220644535650632 14464042 87 18338515356670359983 14790565 3 18041862700054546156 15309172 13 18191588549489323569 15420108 30 18051128099757571337 16945 1 17972301933671601204 17138139 8 17840825735179267829 19591789 44 17615969911597823530 20157964 124 17690280409847564073 20261772 1 18333738987337045633 20739085 24 17687205096322993408 20775438 99 16183777350205481431 21041028 32 18119541079000724371 21202864 24 18341338812277789683 21236236 1 18409165549901657638 21501502 16 18334013925869254372 221357 26 17973704055937616727 23184049 59 18116158774753339112 2334 1 18187362168921290094 23402539 116 18336255847300707694 23419403 2 17834921502859994140 23557571 272 18130230461814490494 23558518 356 18191877931274109388 23559900 14 18341608171827062810 25147074 1 18187081785019246972 2748010 2 17107887748934166070 5104073 3 18334848434252767592 56633871 153 17829308213192129282 59554788 170 17903362507207189350 633830 44 17699569134984860805 6438718 38 18343865532478944279 7064713 232 18268707216877035345 7164475 11 18340487875650066990 7471813 234 18053933237113511199 81228 2 18188483708766420929 > 415.45 8.6 3.79 1.11 2.97 1.49 -0.06 -0.81 -1.12 -5.71 -0.01 -0.49 -0.32 -2.48 > 878.564 > 232 > 2 5 10 $$$$