11350583 -OEChem-05092404403D 61 66 0 1 0 0 0 0 0999 V2000 -0.2732 -3.2877 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.6621 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -1.0517 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 1.3344 -2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 1.5053 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -0.5396 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -0.4346 1.8489 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3526 -0.9577 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0759 0.3215 -0.9083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0770 -0.5597 1.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4916 0.3392 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6660 0.7851 0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1377 -2.2122 -0.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9952 -1.3499 -1.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0757 1.4148 -0.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2916 0.5071 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.9953 -0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5133 -2.2784 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 0.4364 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -2.8576 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -0.6048 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 1.5077 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.1828 3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 1.1426 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -0.9210 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -0.2879 4.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 3.5990 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 0.8114 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -0.2161 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 2.3705 -2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.3396 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -1.3006 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 1.3966 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -2.2743 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.2146 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 1.6000 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.5375 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 0.3509 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -1.0494 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -3.1514 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.4604 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -3.4395 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -3.0877 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4817 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 1.5184 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -0.9360 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 0.7986 3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 1.9498 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -1.7170 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 -0.4476 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 0.5680 3.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -1.2088 3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.3074 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 3.4443 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 4.5963 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 3.5812 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 3.3423 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 2.3775 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 2.1755 -3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 2.1782 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0466 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 60 1 0 0 0 0 6 29 1 0 0 0 0 6 61 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 11350583 > 0.8 > 1 > 30 1 -0.56 10 0.27 12 0.14 13 0.28 14 0.14 15 0.28 16 0.27 17 0.28 19 -0.14 2 -0.56 20 0.28 21 -0.14 22 0.28 23 0.27 24 -0.15 25 -0.15 27 0.28 28 0.08 29 0.08 3 -0.68 30 0.28 4 -0.56 48 0.15 49 0.15 5 -0.53 50 0.4 6 -0.53 60 0.45 61 0.45 7 -0.81 > 5.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 5 1 8 13 14 20 rings 6 19 21 24 25 28 29 rings 6 8 9 11 13 17 18 rings 8 7 8 9 10 11 12 15 16 rings 8 8 9 10 12 14 15 19 21 rings > 30 > 8 > 1 > 0 > 0 > 0 > 1 > 31 > 00AD323700000001 > 132.3174 > 67.642 > 10498660 4 18411413999640943324 10675989 125 17471270874300337605 107951 10 17313384466104465561 10863032 1 18337100164555937943 10948715 1 17895744085527415543 11112241 14 15695445620010196410 11115154 58 16987695954448295781 11315181 36 17561089120859517078 11578080 2 17970633982684642839 11582403 64 17678716995679251679 11725454 13 17895744093874653253 11961588 58 17896297170157327397 12035758 1 18340488992320309347 12236239 1 16917354731475909273 12403259 415 18411981364625397212 12592029 89 18408884031685656714 12969540 114 18337939117491968004 13140716 1 18194121815927285159 13224815 77 18202290221101160174 13583140 156 17895201038684520320 13911987 19 18339374036285633724 14142880 1 17988374705745849121 14790565 3 18270689653422194185 16945 1 18125158221570752063 17349148 13 17561366171450356582 17980427 26 16518475973616167339 200 152 16773793701676661324 20691752 17 18055667008189788942 21033648 29 18339629118646358552 21033650 10 17677061126725291036 22182313 1 18342170102712588316 23419403 2 13597643679609618137 23559900 14 18272931614472431086 238 59 18054778495087703814 2748010 2 18343299309770875982 3380486 145 18264227884204887443 350125 39 18267866279813567493 4340502 62 17700727054315871035 469060 322 18263097654855414059 9981440 41 18262798437247127138 > 577.19 8.22 2.97 2.48 8.78 0.23 2.71 2.17 -2.9 -1 -1.1 -3.13 0.44 2.02 > 1286.551 > 305.3 > 2 5 10 $$$$