51030832 -OEChem-05032420183D 51 55 0 0 0 0 0 0 0999 V2000 0.8615 0.4187 0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 0.3371 0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -1.7470 -0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 2.6048 -1.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 0.3430 0.7315 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 3.5767 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -1.7549 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -2.4695 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -0.3683 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -2.4204 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -1.8744 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -3.8565 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -3.8089 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -0.4050 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -4.5266 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 1.8156 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.3092 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -1.4942 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -1.6832 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 2.3690 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -0.9230 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -1.1121 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 1.6039 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.7319 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 -0.2715 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 2.6060 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 2.2688 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 1.6006 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 3.1179 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 3.1023 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 3.3736 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -4.4360 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 0.1496 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -4.3571 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 2.3746 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 1.9832 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -5.6092 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -1.6343 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -1.9732 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -0.6246 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -0.9612 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 2.1065 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -0.2849 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -1.2750 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 2.4025 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1987 2.0666 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 3.3161 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 3.2831 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 3.7716 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 4.0473 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 4.0509 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 1 33 1 0 0 0 0 2 9 2 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 30 2 0 0 0 0 5 25 2 0 0 0 0 5 28 1 0 0 0 0 6 27 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 51030832 > 0.8 > 1 6 34 42 32 26 41 30 36 7 21 38 17 3 4 35 39 28 18 19 12 40 27 2 16 43 25 13 24 10 14 37 29 11 8 9 5 31 22 15 20 23 33 > 45 1 -0.87 10 0.31 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 0.51 18 -0.15 19 -0.15 2 -0.62 20 0.17 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.1 28 0.16 29 -0.15 3 -0.62 30 0.16 31 -0.15 32 0.15 33 0.4 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.4 6 -0.9 9 0.41 > 5 > 12 1 1 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 1 2 9 cation 3 2 3 14 cation 6 11 18 19 21 22 24 rings 6 2 3 7 9 10 14 rings 6 4 20 26 29 30 31 rings 6 5 17 23 25 27 28 rings 6 7 8 10 12 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 030AAB3000000001 > 127.5415 > 61.073 > 10411042 1 17546447774078192047 10439779 11 17833542402036573393 10675989 125 18341334374997077808 1100329 8 18411981373505806722 11513181 2 18058452191529027518 1200032 147 16661793122851794236 12107183 9 18335968862192219096 12422481 6 17968079924431832964 13140716 1 18410008874861635418 13944108 23 17976543814555397973 14020679 6 17821446859144417274 14117953 113 18194959643951031734 14178342 30 17906160008438674816 14790565 3 18410578392041085037 15081414 286 18053670179035667055 15082195 135 18195224656639506173 15230672 131 18336830888230411708 15439362 3 18411701011089363736 15664445 248 18056210067959810702 15927050 60 18268710678910806550 1601671 61 18264770965238917363 20642791 178 18261955267032760968 20642791 35 18410015446925949864 20691752 17 17386836387342802994 20715895 44 18412538782645285816 20764821 26 18189309364958768260 20905425 154 17837216240078928734 21033648 144 18114173164475522015 22393880 68 18198072576196504956 23558518 356 18118682368634929722 23559900 14 18202571670419551718 3178227 256 18337682909776230610 338550 245 18262238949280303148 3411729 13 18336545014664221760 350125 39 18409169870428189597 508706 21 17980490271499183574 5104073 3 18335710451147378353 5109719 28 18339653248331303481 653340 110 17908697681053659008 9981440 41 18336828688769326121 > 608.08 12.37 5.7 1.04 13.58 1.41 0.05 -12.39 0.71 -2.3 -0.57 -1.03 -0.33 0.57 > 1368.103 > 312.6 > 2 5 10 $$$$