4053617 -OEChem-04252403253D 63 66 0 0 0 0 0 0 0999 V2000 3.5060 1.0846 -2.1142 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -1.9691 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -1.8990 -0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 0.5798 0.5243 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8203 0.2303 1.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -1.5436 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7855 0.1656 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -0.6706 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 1.7620 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 -1.0044 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8063 1.4407 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 0.8872 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1859 -0.1700 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -0.2958 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -0.0401 2.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -0.7643 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -0.3291 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -0.6932 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -1.0936 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.8471 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.4950 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 1.2544 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -2.9882 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.1287 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 0.2793 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 1.3416 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -3.6044 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 0.5138 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 2.6371 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 1.8075 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 2.8682 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 0.3992 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 0.3419 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -0.4975 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 -1.5146 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 2.6162 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 1.9713 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1209 -1.8901 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -1.2698 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5232 1.3282 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 2.2872 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 1.0953 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 1.7856 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5895 0.6541 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1654 -1.0638 -2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8770 -0.3574 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 -1.1948 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -0.5255 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.9073 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 0.8273 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 1.2074 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -1.9640 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 1.4563 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 2.1679 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -3.2759 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -3.4529 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -4.6883 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -3.4130 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 -3.1942 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6615 -0.3044 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 3.4816 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.9863 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 3.8761 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 51 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 52 1 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M CHG 1 4 1 M END > 4053617 > 1 > 14 83 72 88 91 63 39 43 74 49 18 80 70 20 104 52 68 48 87 33 31 16 66 90 76 8 81 59 54 92 102 17 77 29 40 64 73 23 6 69 97 21 85 28 67 94 55 95 65 79 24 103 60 89 42 26 36 22 93 1 96 13 41 45 51 47 58 9 4 99 25 75 10 34 101 84 50 5 38 57 100 7 35 12 61 37 11 82 44 71 15 98 19 30 53 56 2 46 62 32 3 78 86 27 > 34 1 -0.2 12 0.5 15 0.3 16 0.54 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 0.3 24 0.54 25 0.09 26 0.1 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.45 4 -0.96 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 8 0.5 9 0.5 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 17 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings 6 4 7 8 9 10 11 rings 7 1 6 18 21 24 25 26 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003DDA710000000E > 97.7749 > 45.689 > 10162869 55 18131063832231921570 10591671 39 15123797287935207800 11475781 23 17603588521626308987 12144603 126 17561371660909009521 13008946 113 16444767166690997732 13673619 4 13614238188123002371 13782708 43 12463305647852057908 13811026 1 17748829635827119881 13878862 14 18408042918697204836 14117953 113 18408611362267096100 14347424 109 16805600421891784844 15142383 8 16081087100002141724 15183329 4 16950567658078990585 15238133 3 15068631499550591689 15301273 46 11600010934161824633 15328829 1 17632576080161257468 15419008 42 17894917295728343499 15684393 108 18060413617641611751 18335252 98 13326857742743800036 20157964 124 18412550898895564800 20511986 3 18411982494144254458 20715895 44 17894354388523556752 21033648 29 17241056482527135555 21150785 3 17418093239150956425 21223535 225 17604422987065794349 21774942 28 17895469233469903397 21792938 79 17914311714148142669 21792965 78 16154246340082287970 21859007 373 17167856461337323789 23559900 14 18044688406404088790 249057 25 17631744759640186394 25269216 80 15841280319786536985 2838139 119 16370723751836723013 3633792 109 18412265000113179875 397638 26 15574710305664710641 404807 78 15051449470156668364 44880568 143 18337390431816455101 4756326 101 18189597483986803657 5470011 282 18201434762700861831 6004065 56 18338800129897234337 > 615.13 24.7 2.78 2.11 44.01 1.34 0.66 -8.98 -9.86 -5.57 -0.82 2.87 0.17 0.9 > 1288.943 > 347.4 > 2 5 10 $$$$