11616712 -OEChem-07242308173D 44 47 0 1 0 0 0 0 0999 V2000 5.1178 1.1539 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -0.0642 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -1.2815 -1.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.8922 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -3.2909 0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -0.0840 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 1.6387 -0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9737 0.3571 -1.2741 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3434 1.2744 0.8533 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5740 -0.7372 -0.3015 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8027 1.2299 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -1.0000 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.2789 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -0.8149 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -0.8594 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.1637 -0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1007 -2.1278 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.0980 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 0.9079 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 0.3894 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 2.0627 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 1.5442 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 2.3808 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 2.5143 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 0.2574 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.9587 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -1.6456 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 0.9446 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 2.2353 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -1.4145 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.7806 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 0.8356 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.0120 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 -0.2622 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -1.7788 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.6494 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -2.4800 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -2.7476 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 0.6738 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -0.2313 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -3.0182 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 2.7146 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 1.7928 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 3.2802 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 11616712 > 0.8 > 1 73 32 58 44 16 48 43 54 64 37 63 15 24 18 29 26 65 62 40 71 56 10 38 6 22 28 8 68 70 30 21 14 17 4 7 42 59 19 23 55 74 57 35 27 52 61 50 41 25 60 75 46 76 2 5 45 36 3 77 33 47 53 67 31 72 34 20 12 13 51 49 69 11 66 9 39 > 30 1 -0.3 10 0.37 13 0.28 14 0.27 15 0.66 16 0.48 17 0.28 18 -0.14 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.1 3 -0.57 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 5 -0.68 6 -0.81 7 -0.05 8 -0.05 9 0.37 > 6 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 6 1 6 7 8 9 10 rings 6 18 19 20 21 22 23 rings 8 6 7 8 9 10 11 12 13 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 00B141C800000001 > 72.3663 > 54.201 > 10366900 7 18196369436231369754 10498660 4 17988924483114051936 11089746 13 16917057825040309482 11370993 144 16298943139617722057 11405975 8 18407759227322190706 11543360 7 13398618463851142257 11552529 35 17313960751868200451 12173636 292 18261950842541778087 12363563 72 10015572918153059149 12403259 415 17060339660068461979 12500047 106 18410013251512138750 12596602 18 16877952637384422969 12633257 1 18335129856835158632 12670546 56 18040148526449198421 12788726 201 18194670695510244731 128620 24 11674878892240967904 12892183 10 16950573142641503433 13224815 77 18270677687932463788 13583140 156 16370720452590001781 13675066 3 16008745779796704333 14178342 30 18116141354555748170 14289901 80 17531524390521361120 151778 21 18041278764442218234 15238133 3 18411412874475666824 15239154 128 18333453157506382300 1601671 61 18342742910170316004 17349148 13 12751241397874083116 1813 80 8718529654355035947 18186145 218 16845294968463757010 19078846 21 18410845586642167136 19862831 5 15051734170505767079 200 152 12679461971571762665 20645477 70 17275117115262278494 20681651 13 17241590896322476227 21033648 29 17561361807372953842 21120745 212 17539719171111383479 21421861 104 17896875466166060194 21864079 5 18341608282525820436 22393880 68 16702015374712233980 23402539 116 11743846845508920798 23493267 7 18411987991775973410 23557571 272 17917439769183467733 23559900 14 18200879466078832398 341906 21 18272641364044143336 474 4 18129103325468535593 495365 180 16558740192498835990 5104073 3 18335979848428048248 5283173 99 10951498033744507411 57724786 102 18265346026942435509 633830 44 18260548918161484582 7226269 152 18201146655783197032 7808743 9 18261401099834221252 > 439 10.49 2.48 1.57 2 0.98 -0.28 -6.05 -0.64 -2.22 -0.15 0.31 0.15 -0.57 > 952.456 > 239.9 > 2 5 10 $$$$