67694284 -OEChem-04242421233D 47 50 0 1 0 0 0 0 0999 V2000 -6.6538 2.2609 -0.6566 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -0.6348 -2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -2.7434 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -1.4733 1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 -0.3219 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 3.9271 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -2.0951 -0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 1.6585 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 4.3576 2.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 0.3395 -0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5403 -0.5535 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -3.4560 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -1.1319 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.5978 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.5604 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -1.2113 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 0.1384 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 0.5636 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 0.3534 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -2.3578 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -0.4462 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -2.2128 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -2.8984 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.9868 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 2.7588 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 1.1762 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 1.5962 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 2.4254 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.6340 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 3.4918 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.0710 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -0.0020 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2652 -1.3788 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -3.7624 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -4.1183 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -2.4295 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.1544 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -4.6005 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -3.2569 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 1.7784 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -2.9034 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 0.5088 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -3.8681 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 -0.4484 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 1.0156 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 1.7655 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 3.6009 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 40 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 M END > 67694284 > 1.2 > 1 151 110 13 30 71 145 35 127 68 21 58 36 63 18 24 82 62 123 131 9 122 115 39 98 22 157 73 41 141 33 12 118 119 64 38 149 104 100 32 111 66 65 138 152 133 92 116 106 81 49 93 102 125 76 34 4 158 162 139 7 109 61 45 129 114 46 87 97 105 96 164 99 51 37 159 148 52 86 2 84 150 53 140 113 90 72 95 74 120 146 55 101 6 163 54 132 8 43 136 103 19 137 165 31 126 143 27 69 47 16 130 155 142 70 40 15 89 17 112 14 128 59 83 56 153 10 5 107 48 156 147 60 161 134 42 154 85 94 117 3 23 44 79 121 57 124 80 88 160 50 26 20 28 78 67 91 11 135 75 144 29 25 77 108 > 38 1 -0.28 10 0.36 11 0.14 12 0.3 13 -0.14 14 0.58 15 0.28 16 0.54 17 0.09 18 0.65 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.77 26 -0.15 27 -0.15 28 0.07 29 -0.15 3 -0.36 30 0.48 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 -0.56 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 1 9 acceptor 5 1 8 10 18 25 rings 6 13 20 21 22 23 24 rings 6 17 19 26 27 28 29 rings 6 2 7 14 16 17 19 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EECC00000001 > 73.0843 > 45.707 > 10439779 11 18192704549775909946 10498660 4 18198638794351331306 10675989 125 18341049622960021849 10842077 115 17099995578439149453 10928967 22 11599463380906562991 11331351 85 17181926653951349051 11720765 8 18129391393616152694 11828042 207 17759770708142440645 12047536 79 12324239460579994015 12422481 6 16588016875700417551 12633257 1 15140961811280427234 13965767 371 17967523602135188902 14187579 7 18341896230519691993 14251764 30 8790621328626109184 14251764 38 18262803960691075141 14468879 13 18115038496758253571 14739800 52 18114733850939220771 14790565 3 18265052419537006371 15082195 135 18270399378542147611 15721738 15 18201724994155721420 16708801 149 18113338609254291997 16988056 13 18268433426208824766 19053607 189 18187930624501416500 20715895 44 18336541625280611819 21049683 118 17313385583170997083 21388113 180 18411419539716478617 23559900 14 18271815570904557882 2838139 119 18261950748621962735 34797466 226 18131073723520719871 376196 1 18408609170948428594 3862424 121 15697142098170104829 437795 96 17838047465973823560 44249763 50 17985821768510795233 44317340 157 18341056203693651667 508180 173 18048895000036327010 550186 72 18191310579881166371 550186 83 16298678204517715420 56633871 153 10881394361773183329 57091435 61 18259984847221501451 6036956 94 17253991369123902229 9980921 177 11458971020327684039 > 576.95 16.35 5.29 1.74 19.52 2.01 0.27 16.57 3.68 -3.11 -1.17 -2.28 0.42 2.8 > 1243.585 > 317.9 > 2 5 10 $$$$