75463618 -OEChem-04192403073D 57 59 0 0 0 0 0 0 0999 V2000 5.2878 1.3310 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -2.6675 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 0.1305 0.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8371 2.2916 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -2.1823 0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.4224 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 0.1104 0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 -0.0940 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 1.2836 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 1.2007 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 2.5340 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 -0.9793 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4796 3.5082 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 -0.7679 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -1.8615 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -3.2216 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -3.1152 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 -1.6955 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 1.0654 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 0.0240 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 0.3620 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.9024 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 1.3425 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.8552 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 1.7818 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -0.4160 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 0.6453 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 -0.2349 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 -0.4663 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 -0.8498 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 1.4965 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 1.0619 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0430 1.0152 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 1.4678 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 2.8445 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 3.3457 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 4.3118 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 3.3369 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0351 3.8606 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 0.2161 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -4.1771 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -3.9940 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.2877 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 1.8840 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 1.5534 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -0.1199 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -0.3990 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 2.0383 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -1.8866 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 2.8099 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -1.1241 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1164 0.8455 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 1.5727 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3903 -0.0854 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6131 -0.7212 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1015 -0.9559 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 0.6419 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 75463618 > 1 > 4 141 54 67 68 76 37 118 26 51 79 110 136 10 133 75 130 100 34 123 87 102 11 85 64 38 32 153 111 131 127 58 74 21 50 89 42 39 9 56 20 94 47 119 145 148 35 129 83 46 135 30 88 134 19 125 73 62 112 120 45 49 1 61 93 43 132 106 23 16 92 157 96 33 101 91 155 29 41 63 12 104 90 6 116 72 80 27 149 107 99 52 143 14 150 114 152 137 65 142 8 126 40 97 147 113 82 70 124 115 151 144 25 69 109 81 84 17 140 57 121 139 22 128 95 98 156 7 53 5 24 154 36 55 31 117 48 59 138 71 86 66 122 2 105 77 60 15 108 18 3 103 44 13 78 28 146 > 36 1 -0.36 10 0.27 11 0.27 12 0.41 13 0.27 14 -0.15 15 0.09 16 0.16 17 -0.15 18 0.54 19 0.27 2 -0.57 20 0.12 21 0.28 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.27 28 0.27 3 -0.84 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.55 7 -0.81 8 0.37 9 0.37 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 6 donor 1 7 cation 3 3 5 12 cation 6 20 22 23 24 25 26 rings 6 3 4 8 9 10 11 rings 6 5 12 14 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 047F7BC200000004 > 99.3706 > 45.671 > 10076449 9 11386370327168592212 100830 39 18409450293216917057 10299344 5 17749106734380063194 10411042 1 17905611361397100219 10580692 12 18409731768657578546 10666366 153 18131362899842829940 10670039 82 18410569596465365297 10674148 151 18187079586360105776 10951579 204 18197800820816006668 11136131 41 18044936774987152299 11181472 205 18187090542837742436 11211813 128 10809345533843030200 11973863 73 17895183395407320066 12013929 2 18343302545120595464 12144603 126 18113338640215419412 12559415 193 18115581531823594206 13885169 127 18410856594453422950 14429380 56 14907892804819425416 14671636 106 9079104566682665356 15021287 119 17240767323648347212 15152005 290 18408885101997481653 15183329 4 18410296912990959658 15289351 153 17917429779727983522 15419008 91 18059568136049557744 15461852 350 17417806279163386087 15890870 6 18336826399816072541 16087824 20 18337391530990745437 17093844 174 18342458179101895434 20105231 36 12973602227767182064 21150785 3 12895355499781784872 21279426 13 18271259230488515342 21756936 100 18412260645417463327 21795232 338 12757444885506887040 21859007 373 18272364291746832976 23424782 7 8358257034742307622 23522609 53 17459489886575972052 23523787 8 16127793164819178485 2747138 104 11746933213920258822 2838139 119 18341610456148225821 306946 40 17346585393086095008 335352 9 18411982490276113468 3552219 110 13406798792245544630 4073 2 18114467880878980842 4144715 1 18045226191843111584 44802255 64 17275100631204242127 5104073 3 18040156197794221843 5372103 7 17677876952660735373 54039377 194 9943517531944924081 58260988 114 15792309227516654827 6009941 240 18408044026529742042 6327066 14 18336263445614656733 6328613 192 18262243316982540020 636775 72 18413670210107122665 6371380 46 18343016731562290864 > 539.58 27.95 3.35 0.87 47.12 0.68 -0.09 -17.91 -2.19 -8.6 -0.24 0.67 -0.06 1.05 > 1128.746 > 306 > 2 5 10 $$$$