70385573 -OEChem-04192420303D 48 49 0 0 0 0 0 0 0999 V2000 -5.0129 -0.3029 0.1736 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 0.2913 1.2912 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -0.1396 1.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 0.1029 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 1.0592 2.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.1580 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.1281 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 1.2695 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.9254 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 0.8796 1.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 1.3843 -1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.6930 0.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.9967 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -1.1366 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 0.5103 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 0.7567 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 -2.0269 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 0.9354 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 -2.8904 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 1.5847 -2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 2.3176 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 1.7830 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 0.0475 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 0.1572 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 0.4545 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -1.6134 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 -0.8572 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 2.6116 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -3.6566 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 -2.1432 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -2.3191 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 0.7659 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -2.7869 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -2.6158 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 -3.9441 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 1.9233 -3.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 2.8723 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 2.3887 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 2.8064 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 2.2839 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 1.6678 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -1.2663 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 3.1348 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 2.6448 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 3.1282 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -3.7114 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -3.2211 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -4.6766 -1.1702 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 15 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 7 23 2 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 22 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 41 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 24 2 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 70385573 > 1 > 1 32 67 10 60 63 21 48 56 39 42 44 62 59 5 31 55 38 9 40 8 22 68 54 7 47 45 18 23 30 14 20 58 28 36 24 66 29 16 43 33 4 50 37 49 51 13 27 53 26 52 35 6 46 34 41 11 15 12 65 17 19 3 25 57 64 2 61 > 33 1 1.2 10 -0.73 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 -0.01 16 0.3 17 0.11 18 -0.15 2 1.45 20 -0.15 21 0.36 22 0.16 23 0.87 24 0.74 25 0.39 26 0.39 27 -0.15 28 0.28 29 0.28 3 -0.65 32 0.15 36 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 > 9 > 10 1 11 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 11 15 16 18 20 22 rings 6 13 14 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0431FFA500000001 > 69.6975 > 50.823 > 10670039 82 15792301367346687806 10928967 22 16988265492110708334 11135926 11 18131345315730066862 12236239 1 17418380181288771312 12633257 1 14261343674369440985 12730499 353 18412543228606233070 12788726 201 16630534998720016282 13782708 43 18114462263014512082 13911987 19 18268441294757936588 14840074 17 16630527336482620165 15461852 350 17822008731746380806 15537594 2 16917344835992526996 1813 80 17274822458446035864 19377110 9 17346306069513303386 19958102 18 18260263032069296631 20645477 70 18340207385001634194 21033650 10 16589442873752128468 21344244 246 16809270724695456015 22393880 68 17896035434555253498 235170 7 18187643553360881006 23522609 53 17131012956430811280 23557571 272 17822011999441403460 23559900 14 18270958054770864993 23598288 3 17273141185145303592 2838139 119 15140954063179978885 341906 21 16298392314715342508 351380 3 16917063356657610308 4017518 198 16599860041856492069 4098825 35 18339921494355542101 46194498 28 18187364384898016684 497634 4 18341337712634533289 9981440 41 15936688173206834193 > 538.52 16.37 3 1.92 11.76 2.31 0.59 2.65 1.89 1.99 0.73 -2.59 -1.16 2.81 > 1099.927 > 311.3 > 2 5 10 $$$$