52232500 -OEChem-04252409403D 50 52 0 0 0 0 0 0 0999 V2000 -1.7784 -2.6798 -0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 3.9366 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 2.5147 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 1.5952 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -3.9718 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.9982 0.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -3.3369 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -1.6630 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -2.2203 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -0.1701 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 0.3460 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 0.6937 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -0.6959 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.4956 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -2.5211 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -2.8946 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -1.3461 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 1.7261 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 2.0738 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 0.5383 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 2.5899 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -1.1572 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 1.3112 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 0.8499 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -0.3844 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 2.9130 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 4.3955 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4839 1.0509 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -2.1576 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -1.9085 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -1.7457 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 -3.2965 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -1.1303 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.3163 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 0.3036 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -0.5102 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 0.8596 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 2.0589 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 2.7418 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -2.1134 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -0.8057 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 2.2319 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 3.0477 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 3.8920 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 5.4898 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 4.1118 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 4.0696 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 0.9352 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8176 0.1202 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2980 1.7743 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 15 2 0 0 0 0 8 9 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 52232500 > 1 > 3 51 17 30 7 64 72 45 10 9 63 46 57 38 67 8 48 34 52 27 58 70 69 61 20 24 26 28 54 41 21 73 44 16 13 15 23 56 74 37 22 18 53 31 65 40 43 14 47 29 19 49 32 59 33 1 68 4 39 6 2 71 55 5 42 25 60 36 50 66 11 35 12 62 > 37 1 -0.02 10 -0.14 11 -0.15 12 -0.15 13 0.05 14 0.09 15 0.2 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.73 7 -0.41 8 0.14 9 0.3 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 14 15 17 rings 6 10 11 12 18 19 21 rings 6 13 20 22 23 24 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031D013400000003 > 86.6602 > 45.683 > 10439779 11 18341038727508849448 10670039 82 18128825144420634482 10673678 19 18412826897620622723 10917259 69 18046070630498345092 10937287 8 18265054820118217942 11059048 146 18048053040713133988 11408170 253 15592183005408879580 12107183 9 18263349422318428298 12422481 6 17458343022601272813 12925494 130 18262234529431609243 13617811 41 18341601630028252585 14251764 75 18337964513813079532 14429380 56 18262504919714849359 14556957 393 17987777641706570237 14790565 3 18411701006055320523 14932702 115 17986961949569532864 15001296 14 18408321107348869752 15142526 21 18114179774040489122 155225 5 16750443678513791436 16112460 7 18262518217108203116 17810953 82 18407758145064122710 18335252 114 18337103459007084694 20567600 9 18339372864023376910 20715895 44 18411134749473018498 21033648 144 18114453539366118102 21298829 104 18410288147042271440 21716022 299 15193892116569376878 22122407 14 18335146358115471043 245318 6 18042136521045665884 3472631 163 18342457058062755358 397830 11 18041010544467786827 4487111 67 16895401083748261828 474 4 18335421214458492147 5047190 36 17692277152221261928 5951187 136 18342468049432205166 6036956 94 17108755787146956532 6371009 1 18412819166473755160 9981440 41 18336831995477886747 > 536.92 16.22 5.19 1.17 12.79 1.24 -0.18 11.59 0.74 -5.6 0.62 -0.04 0.69 -2.8 > 1150.557 > 298 > 2 5 10 $$$$