@MOLECULE 50044977 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.7443 0.5146 -2.6028 O.2 1 noname -0.2278 2 C1 1.4062 0.8287 -1.4411 C.2 1 noname 0.1415 3 O2 1.0573 2.1575 -1.0251 O.3 1 noname -0.1815 4 N1 1.3121 -0.1138 -0.3148 N.3 1 noname -0.0968 5 C2 -0.3510 2.2088 -0.7722 C.3 1 noname 0.0859 6 C3 -0.0053 -0.0379 0.3360 C.2 1 noname 0.0207 7 C4 2.5221 -0.8847 -0.0475 C.2 1 noname -0.0149 8 C5 -0.7934 1.1681 0.1616 C.2 1 noname 0.0169 9 C6 -0.7203 -1.0003 1.1358 C.2 1 noname 0.0202 10 C7 2.6039 -1.8943 0.9823 C.2 1 noname -0.0228 11 C8 3.7688 -0.7047 -0.7994 C.2 1 noname -0.0228 12 C9 -2.0206 1.4539 0.7762 C.2 1 noname 0.0151 13 C10 -1.9663 -0.6659 1.7970 C.2 1 noname 0.0466 14 C11 -0.3234 -2.3337 1.3094 C.2 1 noname -0.0108 15 C12 3.7546 -2.7099 1.2321 C.2 1 noname -0.0410 16 C13 4.9538 -1.4744 -0.5870 C.2 1 noname -0.0410 17 N2 -2.5434 0.5318 1.5890 N.2 1 noname -0.2393 18 C14 -2.7434 -1.4724 2.6598 C.2 1 noname -0.0071 19 C15 -1.0564 -3.2430 2.1421 C.2 1 noname -0.0333 20 C16 4.9113 -2.4791 0.4284 C.2 1 noname -0.0386 21 C17 -2.2433 -2.7803 2.8112 C.2 1 noname -0.0280 22 C18 -0.6011 -4.6035 2.3029 C.2 1 noname -0.0129 23 C19 6.0969 -3.3012 0.6523 C.3 1 noname 0.0766 24 C20 0.0790 -5.2939 1.2433 C.2 1 noname 0.0035 25 C21 -0.8047 -5.3440 3.5189 C.2 1 noname -0.0214 26 C22 6.0376 -4.4084 -0.1386 C.1 1 noname 0.0683 27 C23 7.3499 -2.4941 0.3067 C.3 1 noname -0.0426 28 C24 6.1530 -3.7260 2.1211 C.3 1 noname -0.0426 29 N3 0.5004 -6.5803 1.4482 N.2 1 noname -0.2447 30 C25 -0.3951 -6.6829 3.7310 C.2 1 noname 0.0063 31 N4 5.9876 -5.3417 -0.8053 N.1 1 noname -0.1923 32 C26 0.2805 -7.2588 2.6205 C.2 1 noname 0.0246 33 C27 -0.1232 -7.1308 5.0185 C.2 1 noname -0.0398 34 C28 0.7637 -8.5569 2.7370 C.2 1 noname -0.0164 35 C29 0.8092 -8.1417 5.2203 C.2 1 noname -0.0589 36 C30 1.0587 -9.0129 4.0789 C.2 1 noname -0.0523 37 H1 -0.5266 3.1644 -0.2781 H 1 noname 0.0626 38 H2 -0.8296 1.9930 -1.7274 H 1 noname 0.0626 39 H3 1.7327 -2.0524 1.6180 H 1 noname 0.0639 40 H4 3.8186 0.0594 -1.5753 H 1 noname 0.0639 41 H5 -2.5643 2.3861 0.6232 H 1 noname 0.0843 42 H6 0.5722 -2.6699 0.7869 H 1 noname 0.0636 43 H7 3.7501 -3.4780 2.0054 H 1 noname 0.0626 44 H8 5.8544 -1.3019 -1.1762 H 1 noname 0.0626 45 H9 -3.6441 -1.1189 3.1615 H 1 noname 0.0645 46 H10 -2.7923 -3.4559 3.4672 H 1 noname 0.0629 47 H11 0.2773 -4.8370 0.2738 H 1 noname 0.0846 48 H12 -1.3111 -4.8497 4.3479 H 1 noname 0.0636 49 H13 7.8426 -2.1767 1.2257 H 1 noname 0.0250 50 H14 8.0318 -3.1134 -0.2760 H 1 noname 0.0250 51 H15 7.0679 -1.6171 -0.2760 H 1 noname 0.0250 52 H16 6.1554 -4.8142 2.1847 H 1 noname 0.0250 53 H17 7.0611 -3.3333 2.5785 H 1 noname 0.0250 54 H18 5.2824 -3.3333 2.6464 H 1 noname 0.0250 55 H19 -0.6412 -6.6892 5.8699 H 1 noname 0.0629 56 H20 0.9006 -9.1694 1.8458 H 1 noname 0.0645 57 H21 1.3010 -8.2424 6.1877 H 1 noname 0.0622 58 H22 1.4685 -10.0116 4.2299 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 8 2 10 7 10 2 11 7 11 1 12 8 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 2 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 1 28 22 25 2 29 23 26 1 30 23 27 1 31 23 28 1 32 24 29 2 33 25 30 1 34 26 31 3 35 29 32 1 36 30 33 2 37 30 32 1 38 32 34 2 39 33 35 1 40 34 36 1 41 35 36 2 42 5 37 1 43 5 38 1 44 10 39 1 45 11 40 1 46 12 41 1 47 14 42 1 48 15 43 1 49 16 44 1 50 18 45 1 51 21 46 1 52 24 47 1 53 25 48 1 54 27 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 28 54 1 60 33 55 1 61 34 56 1 62 35 57 1 63 36 58 1 @SUBSTRUCTURE 1 noname 1