@MOLECULE 127376 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 14.3323 -0.3639 -0.5517 O.2 1 noname -0.2509 2 C1 14.1221 -1.0448 0.4752 C.2 1 noname 0.1315 3 N1 12.9106 -1.1840 1.0802 N.3 1 noname -0.0966 4 N2 15.0621 -1.7441 1.1388 N.3 1 noname -0.1028 5 C2 13.0884 -1.9776 2.1602 C.2 1 noname 0.0661 6 C3 11.6328 -0.6637 0.6598 C.3 1 noname 0.0261 7 C4 14.4536 -2.2897 2.1970 C.2 1 noname 0.0538 8 C5 16.4212 -1.8751 0.7869 C.3 1 noname 0.0008 9 C6 12.2020 -2.5011 3.1238 C.2 1 noname 0.0543 10 C7 11.1805 0.6033 1.4724 C.3 1 noname -0.0232 11 C8 11.3790 -0.6598 -0.8851 C.3 1 noname -0.0232 12 C9 15.0141 -3.0377 3.2479 C.2 1 noname 0.0381 13 N3 10.8428 -2.3950 3.0768 N.2 1 noname -0.2167 14 C10 12.7924 -3.2451 4.1945 C.2 1 noname 0.0277 15 C11 10.4951 1.7159 0.6234 C.3 1 noname 0.0073 16 C12 11.7038 0.7460 -1.4704 C.3 1 noname 0.0073 17 N4 14.1466 -3.4619 4.2198 N.2 1 noname -0.2297 18 C13 10.0353 -2.9759 4.0177 C.2 1 noname 0.0260 19 C14 11.9814 -3.8101 5.1929 C.2 1 noname 0.0049 20 N5 11.0220 1.8789 -0.7704 N.3 1 noname -0.0655 21 C15 8.6389 -2.8543 3.8793 C.2 1 noname -0.0106 22 C16 10.5931 -3.6770 5.1129 C.2 1 noname -0.0018 23 C17 10.8805 3.0546 -1.3976 C.2 1 noname 0.0491 24 C18 8.0869 -1.6892 3.2405 C.2 1 noname 0.0294 25 C19 7.7516 -3.8842 4.3654 C.2 1 noname -0.0064 26 O2 11.3169 3.1994 -2.5600 O.2 1 noname -0.2904 27 C20 10.2167 4.1665 -0.7234 C.3 1 noname 0.0722 28 N6 6.7163 -1.6195 3.1349 N.2 1 noname -0.2195 29 C21 6.3408 -3.7806 4.2499 C.2 1 noname 0.0114 30 N7 11.1419 5.2934 -0.6155 N.3 1 noname -0.3010 31 C22 5.8647 -2.6052 3.6106 C.2 1 noname 0.0652 32 C23 10.4772 6.4068 0.0597 C.3 1 noname -0.0131 33 C24 12.3164 4.8876 0.1548 C.3 1 noname -0.0131 34 O3 4.5332 -2.4412 3.4604 O.3 1 noname -0.2437 35 C25 4.0091 -1.7627 4.5924 C.3 1 noname 0.0440 36 H1 11.0057 -1.4870 1.0021 H 1 noname 0.0477 37 H2 17.0267 -1.9335 1.6914 H 1 noname 0.0404 38 H3 16.5583 -2.7825 0.1987 H 1 noname 0.0404 39 H4 16.7292 -1.0107 0.1987 H 1 noname 0.0404 40 H5 10.4150 0.2536 2.1650 H 1 noname 0.0296 41 H6 12.0969 1.0530 1.8547 H 1 noname 0.0296 42 H7 12.0964 -1.3533 -1.3240 H 1 noname 0.0296 43 H8 10.3101 -0.8178 -1.0292 H 1 noname 0.0296 44 H9 16.0756 -3.2784 3.3066 H 1 noname 0.0857 45 H10 9.4585 1.4050 0.4929 H 1 noname 0.0436 46 H11 10.7226 2.6604 1.1176 H 1 noname 0.0436 47 H12 12.7680 0.9122 -1.3034 H 1 noname 0.0436 48 H13 11.3025 0.7595 -2.4837 H 1 noname 0.0436 49 H14 12.4282 -4.3504 6.0275 H 1 noname 0.0646 50 H15 9.9597 -4.1101 5.8871 H 1 noname 0.0646 51 H16 8.6948 -0.8757 2.8445 H 1 noname 0.0847 52 H17 8.1632 -4.7758 4.8385 H 1 noname 0.0631 53 H18 9.4032 4.4879 -1.3738 H 1 noname 0.0527 54 H19 10.0035 3.8354 0.2930 H 1 noname 0.0527 55 H20 5.6686 -4.5515 4.6266 H 1 noname 0.0667 56 H21 10.5553 6.2760 1.1390 H 1 noname 0.0394 57 H22 10.9545 7.3434 -0.2282 H 1 noname 0.0394 58 H23 9.4262 6.4310 -0.2282 H 1 noname 0.0394 59 H24 12.0966 4.9635 1.2197 H 1 noname 0.0394 60 H25 12.5736 3.8571 -0.0906 H 1 noname 0.0394 61 H26 13.1548 5.5395 -0.0906 H 1 noname 0.0394 62 H27 3.6687 -2.4918 5.3277 H 1 noname 0.0535 63 H28 4.7858 -1.1377 5.0331 H 1 noname 0.0535 64 H29 3.1706 -1.1377 4.2853 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 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 31 34 1 39 34 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 32 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1