40484300 -OEChem-05062416083D 40 42 0 0 0 0 0 0 0999 V2000 0.2090 2.3161 1.3699 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9778 -2.1893 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 0.8716 0.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -0.4298 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 1.8965 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 0.1081 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -1.4976 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.1102 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 0.2647 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -1.2706 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.3698 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -0.7263 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 0.2627 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -2.7912 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 3.4598 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -2.0133 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -3.0458 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 1.3936 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -0.8696 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 1.3920 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 -0.8713 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 0.2596 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 1.5330 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 2.7702 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 1.1883 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -0.5312 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 2.7720 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 1.5577 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 0.0129 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -3.6110 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 3.0930 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 3.7860 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 4.3314 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 -2.2038 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 -4.0448 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 2.2862 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -1.7554 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 2.2730 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 -1.7521 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 0.2587 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 1 1 -1 M END > 40484300 > 0.6 > 1 9 18 12 16 7 22 20 21 17 10 8 5 2 14 11 19 15 6 3 13 4 > 29 1 -0.85 10 0.47 12 -0.15 13 -0.14 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.1 40 0.15 5 0.37 6 -0.12 7 0.09 8 -0.05 9 0.28 > 4 > 6 1 15 hydrophobe 1 2 acceptor 1 3 cation 6 13 18 19 20 21 22 rings 6 3 4 6 7 8 10 rings 6 4 7 12 14 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0269BDCC00000001 > 72.8086 > 30.467 > 10498660 4 17604132754439367517 10930396 42 18119215452498514746 11370993 70 18262237857994496324 11640471 11 13912608217318935947 11796584 16 15841540921390896829 12553582 1 18054521209261906538 12670546 177 18408884040422836079 12892183 10 9583224077060526279 13140716 1 18269010807146755538 13583140 156 17385725815667663080 13911987 19 18051426350428796648 13944108 23 15810005424331254901 14251764 38 18187358826936340757 14508225 48 18051422769079660830 14713325 29 17682972350407543194 14739800 52 14201973409471076526 15163728 17 17605854726834334268 15502722 9 18411701001770993781 15537594 2 17702943789979660607 15842332 3 17774179906422356033 15961568 22 17459186442346183413 167882 2 18336552694165603388 16945 1 18196114191163047250 17349148 13 18342451517881750866 18186145 218 18261957353917459547 200 152 17988358148679019427 20645477 70 18410294717893581923 21634736 98 18271523091846380311 21859007 373 18189887798992913180 22112679 90 17131005182375994153 221357 26 18341039711013746133 221490 88 18413108377045424411 22182313 1 18041859418034120505 22393880 68 18263070046963773991 23114952 82 18408040701919138685 2334 1 18126018297725772794 23402539 116 18055074251105603214 23557571 272 17168725140227162731 23559900 14 18413386523474871162 23566358 2 18198638815530794566 238 59 18341889757359826925 26353 1 17978525134776980932 2748010 2 18197234739524808314 2838139 119 17604985004336312868 3323516 105 18413100676321556179 4280585 95 18123464978196827814 4371632 12 14112450258163767952 46194498 28 18334852801701647013 5281201 14 18335420136763929605 6287921 2 18187654604354282685 633830 44 18260827073407881361 6669772 16 17629186397977962776 7471813 234 18059007272822052624 > 436.03 8.81 3.51 1.39 6.75 0.52 0.01 1.56 4.85 -5.25 1 0.74 0.47 0.24 > 945.359 > 236.7 > 2 5 10 $$$$