131750830 -OEChem-09042101573D 73 77 0 1 0 0 0 0 0999 V2000 -1.5376 -1.6411 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -0.1612 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -2.6384 1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 2.0686 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -3.9603 2.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 0.4611 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 -4.7231 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9434 -0.2106 -0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 0.5932 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -1.5215 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 3.2346 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -2.0442 -3.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -1.0865 -3.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 4.3028 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9760 2.2728 -1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0219 0.7555 0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -1.7978 -0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9451 0.9323 -0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5005 -2.3485 1.3255 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5916 0.8789 1.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3363 -3.6310 1.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1162 0.7865 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5919 -3.4565 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5397 -0.3029 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2399 -2.8747 -0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8004 -0.1494 -1.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4009 -0.4468 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 0.8645 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -0.3758 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 0.7262 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 2.0393 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 1.9641 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -2.5882 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -1.2891 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 3.1845 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.7420 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 2.9881 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 1.4846 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 2.0036 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 0.7232 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 1.7609 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 0.4808 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 0.9995 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -2.4930 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 1.8559 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -1.6043 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.0324 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -4.4796 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 1.7548 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -2.8051 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -1.2903 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -3.5663 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.7951 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -1.8486 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -3.4984 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -2.2519 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -1.3256 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -3.2928 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 2.8289 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -3.2175 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -0.3896 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -5.3043 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1265 0.6578 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -1.3551 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 3.9719 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 3.8718 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.8611 -3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -1.8251 -3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 2.5936 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 0.3116 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -0.1143 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4394 2.7711 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2015 0.2130 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 58 1 0 0 0 0 4 20 1 0 0 0 0 4 59 1 0 0 0 0 5 21 1 0 0 0 0 5 60 1 0 0 0 0 6 22 1 0 0 0 0 6 61 1 0 0 0 0 7 23 1 0 0 0 0 7 62 1 0 0 0 0 8 24 1 0 0 0 0 8 63 1 0 0 0 0 9 30 1 0 0 0 0 9 36 1 0 0 0 0 10 29 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 65 1 0 0 0 0 12 33 1 0 0 0 0 12 67 1 0 0 0 0 13 34 1 0 0 0 0 13 68 1 0 0 0 0 14 35 2 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 33 1 0 0 0 0 25 52 1 0 0 0 0 26 34 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 35 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 M END > 131750830 > 1 > 1 100 47 124 119 131 89 70 90 94 122 62 82 56 54 83 72 96 109 123 107 113 93 95 120 111 98 84 78 126 22 105 79 37 117 75 48 32 45 102 125 99 59 129 91 77 66 118 106 36 104 115 4 101 55 138 76 61 30 38 133 53 87 42 116 71 50 21 65 3 110 39 29 44 28 135 27 139 92 112 97 2 17 49 137 108 136 74 103 60 86 73 43 16 121 6 7 41 127 64 88 58 40 80 69 20 63 46 18 85 5 67 8 34 52 114 10 128 11 19 81 33 51 68 31 35 26 134 9 57 132 25 23 13 14 24 130 15 12 > 59 1 -0.56 10 -0.53 11 -0.53 12 -0.68 13 -0.68 14 -0.57 15 -0.53 16 -0.53 17 0.42 18 0.42 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 -0.14 28 -0.14 29 0.08 3 -0.68 30 0.08 31 0.08 32 0.09 33 0.28 34 0.28 35 0.47 36 0.05 37 -0.14 38 0.03 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 -0.15 43 0.08 5 -0.68 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.45 65 0.45 66 0.15 67 0.4 68 0.4 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.45 73 0.45 8 -0.68 9 -0.16 > 7.4 > 29 1 1 acceptor 1 10 donor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 17 19 21 23 25 rings 6 2 18 20 22 24 26 rings 6 27 28 29 30 31 32 rings 6 38 39 40 41 42 43 rings 6 9 30 32 35 36 37 rings > 43 > 8 > 2 > 0 > 0 > 0 > 1 > 162 > 07DA5BAE00000001 > 139.5789 > 147.309 > 10050765 1 18192996147885496404 102385 1 17903643230396474049 10864689 126 18338799992468726261 1100329 8 18337390538699780129 11007060 377 18272654515608550137 11135926 11 18262799550382706429 11136131 41 17970058951273736603 11578080 2 16772936159705729587 11991303 11 18041008357823121463 12422481 6 17986416557083694938 12440605 4 17978240679304411761 13140716 1 18266739258904865232 13617811 41 18187653462120127444 13692114 37 18341327872648466067 13811026 1 18273493489708075758 14117953 113 18410293589072083317 14295345 954 17774431801885458796 14856354 85 16588032303360451569 14866123 147 18335416915385918771 15131766 46 15938692724990923918 15297060 5 17060619985175923535 15320294 125 17749933485472391210 15328829 1 17458360628247374452 15361156 5 18270966847070254900 15927050 60 18408317774766010835 16112460 7 18271248210008161099 16628084 112 18045217150610503262 16728300 4 17243553335741810424 19301679 30 17977670040821934139 19311894 1 18271239530311817935 19319366 153 18114185189925547067 21133410 62 18114728345334277863 21781051 124 18041578995477638177 22311459 1 18410857633988846668 22440779 20 16374700813405028475 23559900 14 18272373088119429860 23569943 247 17485945033614524030 23576562 1 17969515963869098493 3178227 256 18334868199476440289 3383291 50 18411142428737329203 404807 14 15548857286517264430 4073 2 18342736360487088114 5171179 24 17699558448837073465 563151 74 16487245596123336752 58260988 647 16987733277264796110 59755656 215 18340208488206634996 59755656 520 18113897169624288719 6086070 43 17131550656487250520 6669772 16 18270122305870388815 9896288 288 17187266982264547930 > 791.01 17.38 4.83 1.97 7.52 3.05 0.67 -5.56 2.22 -5.33 -0.95 1.46 1.55 1.82 > 1736.928 > 420.4 > 2 5 10 $$$$