@MOLECULE 57357587 58 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2370 1.9252 0.3525 O.2 1 noname -0.2969 2 N1 0.7918 1.7804 -0.5941 N.3 1 noname -0.0805 3 N2 4.7752 5.7743 1.6345 N.2 1 noname -0.2691 4 N3 6.2746 7.2150 2.4640 N.3 1 noname -0.1203 5 N4 7.5171 7.2044 2.9710 N.3 1 noname -0.2360 6 C1 2.1477 -4.5199 -0.5156 C.3 1 noname -0.0533 7 C2 3.4348 -5.1472 -1.0548 C.3 1 noname -0.0533 8 C3 2.1976 -3.0035 -0.7132 C.3 1 noname -0.0533 9 C4 3.3848 -6.6635 -0.8573 C.3 1 noname -0.0533 10 C5 0.9105 -2.3763 -0.1740 C.3 1 noname -0.0528 11 C6 4.6719 -7.2908 -1.3965 C.3 1 noname -0.0533 12 C7 0.9605 -0.8599 -0.3715 C.3 1 noname -0.0450 13 C8 4.6220 -8.8072 -1.1989 C.3 1 noname -0.0535 14 C9 -0.3266 -0.2327 0.1677 C.3 1 noname 0.0212 15 C10 5.9091 -9.4344 -1.7381 C.3 1 noname -0.0561 16 C11 -0.2789 1.2143 -0.0208 C.2 1 noname 0.0372 17 C12 5.8591 -10.9508 -1.5406 C.3 1 noname -0.0654 18 C13 1.1677 3.0934 -0.2436 C.3 1 noname 0.0027 19 C14 2.5843 3.0813 0.3344 C.3 1 noname -0.0384 20 C15 2.9921 4.5060 0.7148 C.3 1 noname -0.0322 21 C16 4.4087 4.4939 1.2927 C.3 1 noname 0.0402 22 C17 5.9254 5.9952 2.1384 C.2 1 noname -0.0646 23 H1 1.2917 -4.9283 -1.0529 H 1 noname 0.0266 24 H2 2.0510 -4.7450 0.5465 H 1 noname 0.0266 25 H3 3.5314 -4.9221 -2.1170 H 1 noname 0.0266 26 H4 4.2908 -4.7388 -0.5176 H 1 noname 0.0266 27 H5 2.2943 -2.7785 -1.7753 H 1 noname 0.0266 28 H6 3.0536 -2.5952 -0.1759 H 1 noname 0.0266 29 H7 2.5288 -7.0719 -1.3945 H 1 noname 0.0266 30 H8 3.2882 -6.8886 0.2048 H 1 noname 0.0266 31 H9 0.0545 -2.7847 -0.7112 H 1 noname 0.0267 32 H10 0.8139 -2.6013 0.8881 H 1 noname 0.0267 33 H11 4.7686 -7.0658 -2.4586 H 1 noname 0.0266 34 H12 5.5279 -6.8824 -0.8592 H 1 noname 0.0266 35 H13 1.0571 -0.6349 -1.4337 H 1 noname 0.0271 36 H14 1.8165 -0.4515 0.1657 H 1 noname 0.0271 37 H15 3.7660 -9.2155 -1.7362 H 1 noname 0.0266 38 H16 4.5253 -9.0322 -0.1368 H 1 noname 0.0266 39 H17 -1.1826 -0.6410 -0.3696 H 1 noname 0.0361 40 H18 -0.4233 -0.4577 1.2298 H 1 noname 0.0361 41 H19 6.0057 -9.2094 -2.8003 H 1 noname 0.0264 42 H20 6.7651 -9.0260 -1.2009 H 1 noname 0.0264 43 H21 6.7761 -11.3977 -1.9247 H 1 noname 0.0230 44 H22 5.0031 -11.3592 -2.0778 H 1 noname 0.0230 45 H23 5.7625 -11.1758 -0.4785 H 1 noname 0.0230 46 H24 0.4744 3.4830 0.5019 H 1 noname 0.0432 47 H25 1.1422 3.7274 -1.1298 H 1 noname 0.0432 48 H26 2.6097 2.4472 1.2206 H 1 noname 0.0280 49 H27 3.2775 2.6917 -0.4111 H 1 noname 0.0280 50 H28 1.3084 1.2869 -1.2502 H 1 noname 0.1309 51 H29 2.2988 4.8956 1.4602 H 1 noname 0.0286 52 H30 2.9666 5.1401 -0.1715 H 1 noname 0.0286 53 H31 4.4341 3.8599 2.1789 H 1 noname 0.0514 54 H32 5.1019 4.1043 0.5472 H 1 noname 0.0514 55 H33 6.5546 5.2448 2.2835 H 1 noname 0.0979 56 H34 5.6577 7.5617 3.1275 H 1 noname 0.1481 57 H35 7.7895 8.1561 3.2251 H 1 noname 0.1377 58 H36 7.5409 6.6099 3.8019 H 1 noname 0.1377 @BOND 1 1 16 2 2 2 16 1 3 2 18 1 4 2 50 1 5 3 21 1 6 3 22 2 7 4 5 1 8 4 22 1 9 4 56 1 10 5 57 1 11 5 58 1 12 6 7 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 11 1 23 9 29 1 24 9 30 1 25 10 12 1 26 10 31 1 27 10 32 1 28 11 13 1 29 11 33 1 30 11 34 1 31 12 14 1 32 12 35 1 33 12 36 1 34 13 15 1 35 13 37 1 36 13 38 1 37 14 16 1 38 14 39 1 39 14 40 1 40 15 17 1 41 15 41 1 42 15 42 1 43 17 43 1 44 17 44 1 45 17 45 1 46 18 19 1 47 18 46 1 48 18 47 1 49 19 20 1 50 19 48 1 51 19 49 1 52 20 21 1 53 20 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 22 55 1 @SUBSTRUCTURE 1 noname 1