2309197 -OEChem-04182400583D 41 43 0 0 0 0 0 0 0999 V2000 4.1845 0.7252 -1.3201 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -1.8513 2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 0.0726 -2.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 2.1012 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -0.2630 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 2.0901 1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 -1.5582 -0.3303 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5387 -2.1803 -1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -0.2422 -0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 0.2711 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 -1.3968 -0.4853 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3554 -1.6650 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 0.3517 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -2.4369 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 -0.5050 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.5898 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 1.5109 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -0.4352 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 0.3776 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 1.4040 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.5420 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 1.1152 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 0.7862 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 1.3907 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -0.3525 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9501 0.6422 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -1.7249 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 -2.1132 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 1.3703 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.3660 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -2.4604 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 -3.4715 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -0.1211 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -0.4986 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 2.3150 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.1625 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 2.1584 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -1.3471 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -0.4960 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 2.2525 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9569 0.8119 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 10 39 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 26 41 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 2309197 > 0.8 > 1 13 10 35 26 33 2 8 27 32 34 19 6 20 17 15 31 29 30 16 23 4 25 22 14 7 24 9 18 21 11 3 28 5 12 > 33 1 1.45 10 -0.55 11 0.96 12 0.36 13 0.36 14 0.28 15 0.28 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.56 20 -0.15 21 -0.15 22 0.71 23 0.05 24 -0.15 25 0.22 26 -0.15 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.65 40 0.15 41 0.15 5 -0.28 6 -0.57 7 -0.52 8 -0.52 9 -0.85 > 7.2 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 5 23 24 25 26 rings 6 16 17 18 19 20 21 rings 6 2 9 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00233C4D00000001 > 52.6054 > 61.011 > 10 15 17060331946296635931 10378564 45 13984658144618642458 10912923 1 18410867554962243937 11443803 9 18199196269044708300 11578080 2 14548443795928863958 11719270 70 18130788936881644183 11809386 21 18411139152437034763 11954058 11 18188773821893528654 12236239 1 18335707143874860045 12596602 18 18059850645427357530 12670543 26 13190337950552985233 12730499 353 15698005132882364684 12838862 33 17846490423718120447 12839892 36 18131068199633673119 13533116 47 17967818236754070296 13782708 43 17603301544743783603 13914758 101 17749382630088625125 13955234 65 14261081922146558252 14211702 104 18335426798322301859 14251740 57 18269839718713347942 14251764 75 14547016668480635346 14347332 77 18187643570620371453 14461889 52 17132111368188093663 15081414 286 14189571940649227090 15119646 104 18113900434073454707 15183329 4 13767920196321925855 15188451 53 18409719647542464227 15250474 111 18410854378224379263 15664445 248 12180147379702276398 17349148 13 18409740538189629757 17857418 61 18334857212358817811 18222031 100 18340217331513012796 18681886 176 17917446349543558828 18785283 64 16772937250659240592 19377110 9 18201432597135264550 19958102 18 15574709175745024153 20028762 73 18335417916245726106 20567600 234 16845564348770195688 20567600 75 16081087078200186335 20645477 70 16515692126338760784 21033648 29 16128373718814851641 21279426 13 13840260394976260655 21315764 119 11675157017422795888 21344244 78 18335409159366409896 220451 1 18114197340493067821 22061861 79 16370443349889965771 22149856 69 16845029986905489067 2215653 11 15285358405386163499 2303208 19 14779561079699789641 23081809 10 18187091645958586773 23522609 53 18121534364601527069 23559900 14 17631188415093239132 23569914 152 15362149298683521547 29717793 49 16732982020270802357 3004659 81 18342187677661196125 3178227 256 14404915652752561812 34797466 226 13686300175169064665 3886686 26 16975619777062334946 397830 11 15195276582122947223 4340502 62 16271924913376147766 439807 62 18262520416295118987 495365 180 14836119932532028604 5085150 59 18131064923354504015 5104073 3 17059506127671524731 531348 171 17894622622907215823 59682541 52 15430028842570779747 8988823 20 17748829631263205276 960060 61 14057013685165209890 > 482.89 18.23 2.06 1.9 19.03 0.61 0.13 8.45 3.86 -0.51 0.22 -2.84 0.24 -3.5 > 1025.936 > 269.9 > 2 5 10 $$$$