52918507 -OEChem-03292402403D 67 70 0 0 0 0 0 0 0999 V2000 1.7311 -1.0297 2.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -3.2607 -1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 2.2967 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 -2.9438 0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.0670 0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -2.1555 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -1.6703 -1.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 0.0609 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 1.2648 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -1.0724 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -1.0362 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -3.3060 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -2.2612 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 2.3555 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -3.0846 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 1.1721 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -1.1007 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 1.1460 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 0.0096 -2.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -2.8318 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -3.1319 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 2.1350 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 3.5904 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -2.6733 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -2.6263 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -2.9262 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 4.3842 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 3.1493 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 4.6047 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -1.3466 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -0.0625 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -2.4580 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 1.1552 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 5.4694 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 3.4703 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 4.6468 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 1.5851 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 1.0263 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -3.4895 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -4.2147 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 2.0721 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.9795 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 2.0115 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -0.0137 -3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -2.8060 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 -3.3265 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 1.1838 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 3.7928 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -2.4658 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -2.9623 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 2.9648 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 5.5642 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -1.2552 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 -2.1786 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3268 0.1104 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.1670 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -1.2403 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 1.0182 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 1.3090 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 5.4456 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 5.3605 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 6.4532 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 3.3466 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 3.6504 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 5.5692 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 4.4775 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 4.7782 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 33 1 0 0 0 0 3 35 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 52918507 > 1.2 > 1 79 90 162 96 109 163 48 60 104 118 105 121 134 142 154 153 69 72 71 57 129 93 131 13 135 35 133 45 139 143 82 119 155 66 17 145 89 140 158 123 144 150 83 130 149 67 31 86 103 110 141 49 120 64 137 136 138 126 97 147 117 9 91 125 78 77 34 98 92 74 127 84 20 164 112 146 80 115 58 46 108 122 75 102 85 116 55 59 51 73 152 12 95 76 15 41 124 159 63 99 161 151 114 113 65 81 70 6 52 43 40 37 160 14 19 94 156 29 100 157 42 30 4 132 28 44 88 7 50 32 101 36 33 8 47 106 24 68 107 87 18 56 10 148 11 26 25 3 128 39 54 111 5 21 22 62 2 27 23 61 53 38 16 > 47 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.56 30 0.3 32 0.54 33 0.28 34 0.14 35 0.28 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 57 0.37 6 -0.42 7 -0.73 8 0.12 9 0.44 > 11 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 22 23 27 28 29 rings 6 15 20 21 24 25 26 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 18 19 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032778EB00000001 > 91.4064 > 45.698 > 10256941 240 15039318837540231841 10556698 54 18411410727023537893 11170278 133 17757831122211654389 11445158 3 16901924379178068466 11828042 226 18121489156772919093 12128747 34 18341330080620307669 13627167 48 18265627656943800017 14040221 275 8285359310794863964 14347329 18 17967534609503170943 14537116 161 18342167840092998615 14747282 140 16178503053066436217 15001296 14 18337944710393962049 15150950 15 18044676208914019137 15210252 30 18193852646268754204 15320291 9 17904186381009622965 15320467 1 17544183235944920681 16067689 134 18126288533127348309 16988056 13 18198911494746708004 18365409 1 17691127033483446878 20764821 26 18120353381870118065 21133410 62 18118983399394077977 21857420 4 18339647832140640676 22019808 48 17262438402160635209 23516275 100 17906718556420707901 24941158 1 16486108743205870824 325973 47 17976528731384426849 3552219 110 17388504239687960256 4066623 53 18342740676829422878 437795 70 18271815609400144381 46194498 28 17695079081737452886 5081480 168 17840339883661523670 508180 173 18342745112908089034 5776283 40 18264497362958768948 > 702.44 13.6 7.74 2.03 18.79 8.6 0.29 4.05 8.64 4.98 -1.6 -2.4 -0.8 2.03 > 1506.462 > 386.6 > 2 5 10 $$$$