@MOLECULE 127445 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.1890 -1.5538 1.4564 O.2 1 noname -0.2505 2 C1 5.1062 -0.9432 1.5875 C.2 1 noname 0.1326 3 N1 4.5770 -0.1015 0.6571 N.3 1 noname -0.0963 4 N2 4.3101 -1.0295 2.6631 N.3 1 noname -0.1001 5 C2 3.4229 0.3569 1.1655 C.2 1 noname 0.0665 6 C3 5.1000 0.2294 -0.6552 C.3 1 noname 0.0280 7 C4 3.2822 -0.2034 2.4320 C.2 1 noname 0.0540 8 C5 4.5143 -1.8288 3.8065 C.3 1 noname 0.0355 9 C6 2.4227 1.2164 0.6492 C.2 1 noname 0.0544 10 C7 5.8070 1.6328 -0.6990 C.3 1 noname -0.0129 11 C8 5.7699 -0.9552 -1.4371 C.3 1 noname -0.0129 12 C9 2.2035 0.1266 3.2812 C.2 1 noname 0.0385 13 C10 3.8616 -3.1965 3.5959 C.3 1 noname 0.0569 14 N3 2.3886 1.6882 -0.6150 N.2 1 noname -0.2167 15 C11 1.3570 1.5462 1.5405 C.2 1 noname 0.0280 16 C12 7.1142 1.6486 -1.5422 C.3 1 noname 0.0482 17 C13 7.3092 -0.8760 -1.2586 C.3 1 noname 0.0482 18 N4 1.3005 1.0153 2.7818 N.2 1 noname -0.2296 19 O2 4.0673 -4.0015 4.7475 O.3 1 noname -0.3949 20 C14 1.3638 2.4784 -1.0744 C.2 1 noname 0.0260 21 C15 0.3038 2.3984 1.1238 C.2 1 noname 0.0050 22 O3 7.9202 0.4299 -1.5127 O.3 1 noname -0.3811 23 C16 1.3739 2.8997 -2.4438 C.2 1 noname -0.0106 24 C17 0.3060 2.8719 -0.1931 C.2 1 noname -0.0018 25 C18 2.6170 3.0963 -3.1205 C.2 1 noname 0.0294 26 C19 0.1488 3.1335 -3.1825 C.2 1 noname -0.0064 27 N5 2.5729 3.5042 -4.4224 N.2 1 noname -0.2195 28 C20 0.1176 3.5659 -4.5235 C.2 1 noname 0.0114 29 C21 1.3960 3.7408 -5.1175 C.2 1 noname 0.0652 30 O4 1.4680 4.1510 -6.4016 O.3 1 noname -0.2437 31 C22 1.5085 5.5698 -6.4437 C.3 1 noname 0.0440 32 H1 4.1591 0.3526 -1.1915 H 1 noname 0.0478 33 H2 5.5929 -1.9730 3.8689 H 1 noname 0.0464 34 H3 3.9849 -1.3202 4.6123 H 1 noname 0.0464 35 H4 5.1171 2.3022 -1.2129 H 1 noname 0.0306 36 H5 6.1143 1.8479 0.3245 H 1 noname 0.0306 37 H6 5.4468 -1.8786 -0.9565 H 1 noname 0.0306 38 H7 5.5694 -0.7929 -2.4962 H 1 noname 0.0306 39 H8 2.0732 -0.2876 4.2809 H 1 noname 0.0857 40 H9 2.7834 -3.0499 3.5324 H 1 noname 0.0577 41 H10 4.3913 -3.7027 2.7889 H 1 noname 0.0577 42 H11 6.8098 1.7381 -2.5850 H 1 noname 0.0566 43 H12 7.7618 2.4038 -1.0968 H 1 noname 0.0566 44 H13 7.5087 -1.0628 -0.2034 H 1 noname 0.0566 45 H14 7.7430 -1.5258 -2.0186 H 1 noname 0.0566 46 H15 4.0234 -4.9285 4.5019 H 1 noname 0.2100 47 H16 -0.4962 2.6854 1.8063 H 1 noname 0.0646 48 H17 -0.4964 3.5310 -0.5243 H 1 noname 0.0646 49 H18 3.5870 2.9370 -2.6493 H 1 noname 0.0847 50 H19 -0.8138 2.9733 -2.6969 H 1 noname 0.0631 51 H20 -0.8156 3.7495 -5.0558 H 1 noname 0.0667 52 H21 1.5197 5.9633 -5.4273 H 1 noname 0.0535 53 H22 2.4080 5.8922 -6.9681 H 1 noname 0.0535 54 H23 0.6288 5.9430 -6.9681 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 16 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 19 46 1 51 21 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 28 51 1 56 31 52 1 57 31 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1