@MOLECULE 227486 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1374 -0.6680 -1.3542 O.3 1 noname -0.3783 2 C1 -1.2507 -0.1409 -0.5679 C.3 1 noname 0.0625 3 C2 0.3226 -2.0418 -1.1453 C.3 1 noname 0.0600 4 C3 -1.2348 -0.5593 0.9377 C.3 1 noname 0.0380 5 C4 -0.1783 -2.7343 0.1572 C.3 1 noname 0.0299 6 N1 -0.3576 -1.7127 1.1807 N.3 1 noname -0.0548 7 C5 -0.9301 0.7462 1.7112 C.3 1 noname -0.0468 8 C6 0.3998 -1.8381 2.3145 C.2 1 noname 0.0835 9 N2 1.7178 -2.0409 2.1157 N.2 1 noname -0.2678 10 N3 -0.0520 -1.6896 3.5937 N.2 1 noname -0.2582 11 C7 2.6391 -2.1091 3.0947 C.2 1 noname 0.0717 12 C8 0.8617 -1.7123 4.6009 C.2 1 noname 0.1213 13 N4 3.8853 -2.3107 2.6443 N.3 1 noname -0.0773 14 C9 2.2229 -1.9075 4.4018 C.2 1 noname -0.0220 15 N5 0.6921 -1.5627 5.9088 N.3 1 noname 0.0322 16 C10 4.7746 -1.1841 2.2951 C.3 1 noname 0.0366 17 C11 4.1072 -3.7017 2.2695 C.3 1 noname 0.0285 18 N6 2.9051 -1.8335 5.5494 N.2 1 noname -0.2094 19 C12 1.9337 -1.6366 6.4725 C.2 1 noname -0.0165 20 C13 5.7689 -1.6079 1.1782 C.3 1 noname 0.0625 21 C14 4.1777 0.1515 1.7463 C.3 1 noname -0.0469 22 C15 4.2868 -3.6705 0.7285 C.3 1 noname 0.0599 23 C16 2.1734 -1.5315 7.8543 C.2 1 noname 0.0330 24 O2 5.2155 -2.6286 0.2744 O.3 1 noname -0.3783 25 N7 3.4585 -1.6316 8.3647 N.2 1 noname -0.2316 26 C17 1.0853 -1.3180 8.7591 C.2 1 noname -0.0030 27 C18 3.8244 -1.5448 9.6895 C.2 1 noname 0.0043 28 C19 1.4170 -1.2225 10.1313 C.2 1 noname -0.0334 29 C20 2.7560 -1.3327 10.5929 C.2 1 noname -0.0254 30 H1 -1.1164 0.9404 -0.5994 H 1 noname 0.0582 31 H2 -2.1360 -0.5933 -1.0148 H 1 noname 0.0582 32 H3 -0.1078 -2.5965 -1.9790 H 1 noname 0.0580 33 H4 1.4048 -1.9492 -1.0531 H 1 noname 0.0580 34 H5 -2.1509 -1.0078 1.3220 H 1 noname 0.0493 35 H6 -1.1711 -3.1409 -0.0353 H 1 noname 0.0459 36 H7 0.6160 -3.3855 0.5220 H 1 noname 0.0459 37 H8 -0.9753 0.5525 2.7829 H 1 noname 0.0247 38 H9 0.0665 1.1005 1.4477 H 1 noname 0.0247 39 H10 -1.6669 1.5050 1.4477 H 1 noname 0.0247 40 H11 -0.1927 -1.4225 6.3754 H 1 noname 0.1559 41 H12 5.1518 -1.0195 3.3044 H 1 noname 0.0492 42 H13 5.0497 -4.0045 2.7257 H 1 noname 0.0459 43 H14 3.1899 -4.2416 2.5042 H 1 noname 0.0459 44 H15 5.9339 -0.7335 0.5487 H 1 noname 0.0582 45 H16 6.6126 -2.0932 1.6688 H 1 noname 0.0582 46 H17 3.8916 0.7916 2.5808 H 1 noname 0.0247 47 H18 4.9251 0.6604 1.1375 H 1 noname 0.0247 48 H19 3.3000 -0.0658 1.1375 H 1 noname 0.0247 49 H20 4.7591 -4.6106 0.4436 H 1 noname 0.0580 50 H21 3.3233 -3.3930 0.3009 H 1 noname 0.0580 51 H22 0.0532 -1.2323 8.4194 H 1 noname 0.0646 52 H23 4.8666 -1.6358 9.9956 H 1 noname 0.0839 53 H24 0.6175 -1.0592 10.8540 H 1 noname 0.0623 54 H25 2.9673 -1.2532 11.6592 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 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 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1