54725345 -OEChem-03292403113D 58 62 0 0 0 0 0 0 0999 V2000 1.6939 1.0180 1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.9585 1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -1.1147 -2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 0.9815 -2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -1.8060 -1.5196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -0.3606 -1.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 0.7806 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.0078 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 0.0521 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 2.1808 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 0.1347 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 -0.7305 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -1.0158 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 0.2637 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -0.6638 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -1.4324 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -1.6396 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -1.2193 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 3.2133 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 2.4372 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -0.4706 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -2.3249 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -2.8222 -2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -0.1476 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.4195 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -1.8724 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 4.5022 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 3.7262 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 4.7588 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -1.2476 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -2.9687 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4971 -2.2266 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 -2.7372 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 6.1371 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.9237 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 3.0277 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.6779 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 0.2926 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -2.5508 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -3.8080 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -2.5884 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -2.8542 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 0.2944 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -1.1024 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 0.5367 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -3.1886 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 -1.7344 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 5.2984 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 3.9144 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -1.0842 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 -3.6505 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 -2.8353 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -3.2348 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 0.5700 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -0.9236 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 6.6764 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 6.1122 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 6.6982 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 1 0 0 0 0 2 12 1 0 0 0 0 2 55 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 20 28 2 0 0 0 0 20 37 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 22 31 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 32 1 0 0 0 0 25 46 1 0 0 0 0 26 33 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 54725345 > 0.8 > 1 4 13 12 11 14 10 2 3 8 5 6 9 7 > 48 1 -0.53 10 -0.14 11 0.05 12 0.05 13 0.62 14 0.62 15 0.03 16 0.03 17 0.12 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 -0.48 7 0.42 8 -0.12 9 -0.12 > 3 > 9 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 19 20 27 28 29 rings 6 15 17 21 25 30 32 rings 6 16 18 22 26 31 33 rings 6 5 8 11 13 15 17 rings 6 6 9 12 14 16 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03430AE100000001 > 125.584 > 45.721 > 10074138 170 18050008792066502161 10165383 225 17255985874837782117 10305334 12 16826959212159856530 11488393 25 18116998999084234064 11578080 2 17604429729610372637 12160290 23 17901681366301915021 12293681 160 17831266460259138357 12293681 4 18265890272376248429 12741549 16 18201429290495958425 12788726 201 18049139099843358353 131258 38 17033657897592260371 131258 43 18336283271252351878 13134695 92 18341604979564185589 13140716 1 18410579444192437384 13383668 1 17393310436214241371 13540713 4 17751345408736632375 13782708 43 18042415802049124915 13965767 371 15409519639625697203 140371 6 18265615368810361908 14068700 675 17821725027529182746 14400156 147 17458626756831632050 14713325 29 17913473654986439568 14840074 17 17917141814728556096 14955137 171 18126017198161572620 15131766 46 16268507709005491648 15219462 58 18122604082299153218 15361156 5 18128256688688171486 15775530 1 18045769337787188349 16090146 7 17461731592567742354 16114785 44 17980483356169755721 1813 80 18272102603351879099 19304671 126 17613949284905272055 19315092 285 16806423913129659424 19611394 137 18261381309173177872 20600515 1 18261392208919667709 21049683 118 17117458988642503112 21120745 212 18266482944015437908 21304303 282 17686885129902000413 21344244 78 17917164891551071043 21796203 349 18121247473412113034 22440779 20 17408855009215717406 23558518 356 17907575831353906100 23559900 14 17822282517903495902 24893989 43 14519579352168402944 3380486 145 18129639981257624918 3418910 222 18333733508372902912 44802255 64 16102830783643457119 463206 1 18113904904618498043 508180 173 18189599593896803569 6004065 56 18269255998134293311 6086070 43 18335968815216181339 613672 6 18412546487748582351 6669772 16 17690019138101082892 6679774 75 17467338355516269280 7226269 152 18192703454311608653 81228 2 18124038935681768133 9658208 31 17478344036890810884 9981440 41 17053265188177081194 > 666.26 9.42 6.03 2.41 0.1 12.31 0.71 -13.42 -2.76 -0.63 -2.43 0.28 -1.15 2.27 > 1493.26 > 349.7 > 2 5 10 $$$$