@MOLECULE DB07460 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.9000 4.5517 -4.5804 Cl 1 noname -0.0664 2 C1 4.8683 4.2961 -3.2703 C.2 1 noname 0.0164 3 C2 4.8241 5.2132 -2.1877 C.2 1 noname 0.0702 4 C3 4.0238 3.1616 -3.2210 C.2 1 noname 0.0398 5 N1 3.9774 4.9993 -1.1170 N.2 1 noname -0.2217 6 N2 5.6113 6.2975 -2.2044 N.3 1 noname 0.0198 7 N3 3.2153 3.0126 -2.1372 N.2 1 noname -0.2467 8 C4 3.1677 3.9018 -1.0802 C.2 1 noname 0.0853 9 C5 4.8526 7.4011 -2.1608 C.2 1 noname 0.0092 10 N4 2.3173 3.6567 -0.0379 N.3 1 noname 0.0342 11 C6 5.4502 8.6561 -2.1679 C.2 1 noname -0.0125 12 C7 3.4680 7.2910 -2.1084 C.2 1 noname -0.0440 13 C8 1.5420 2.5467 -0.0749 C.2 1 noname -0.0330 14 C9 6.8349 8.7662 -2.2202 C.2 1 noname 0.0127 15 C10 4.6632 9.8009 -2.1227 C.2 1 noname -0.0203 16 C11 2.6809 8.4358 -2.0632 C.2 1 noname -0.0459 17 C12 2.1232 1.3288 0.3999 C.2 1 noname -0.0007 18 C13 0.3062 2.6355 -0.7895 C.2 1 noname -0.0475 19 O1 7.3723 9.8948 -2.2267 O.2 1 noname -0.2953 20 N5 7.5936 7.6625 -2.2639 N.3 1 noname -0.0792 21 C14 3.2786 9.6908 -2.0703 C.2 1 noname -0.0686 22 O2 3.3026 1.3224 1.0567 O.3 1 noname -0.2731 23 C15 1.4118 0.1322 0.1530 C.2 1 noname -0.0375 24 C16 -0.3879 1.4265 -1.0370 C.2 1 noname -0.0763 25 C17 8.9982 7.7743 -2.3170 C.3 1 noname -0.0085 26 C18 3.0691 1.4648 2.4502 C.3 1 noname 0.0424 27 C19 0.1467 0.1821 -0.5379 C.2 1 noname -0.0434 28 N6 -0.5875 -0.9944 -0.6752 N.3 1 noname -0.1344 29 C20 0.0085 -2.1799 -1.2953 C.3 1 noname 0.0267 30 C21 -1.9792 -1.0503 -0.2238 C.3 1 noname 0.0267 31 C22 -0.9837 -2.9300 -2.2404 C.3 1 noname 0.0599 32 C23 -2.9048 -1.7019 -1.3019 C.3 1 noname 0.0599 33 O3 -2.1729 -2.1293 -2.4894 O.3 1 noname -0.3786 34 H1 3.9963 2.4100 -4.0100 H 1 noname 0.0857 35 H2 6.6205 6.2848 -2.2437 H 1 noname 0.1358 36 H3 2.2626 4.2873 0.7491 H 1 noname 0.1374 37 H4 2.9994 6.3069 -2.1028 H 1 noname 0.0639 38 H5 5.1318 10.7850 -2.1282 H 1 noname 0.0631 39 H6 1.5951 8.3494 -2.0221 H 1 noname 0.0623 40 H7 -0.0922 3.5901 -1.1330 H 1 noname 0.0640 41 H8 7.1197 6.7707 -2.2569 H 1 noname 0.1309 42 H9 2.6614 10.5885 -2.0348 H 1 noname 0.0622 43 H10 1.8325 -0.8151 0.4903 H 1 noname 0.0667 44 H11 -1.3192 1.4534 -1.6028 H 1 noname 0.0639 45 H12 9.3987 7.8061 -1.3037 H 1 noname 0.0396 46 H13 9.4114 6.9143 -2.8441 H 1 noname 0.0396 47 H14 9.2702 8.6887 -2.8441 H 1 noname 0.0396 48 H15 2.9924 0.4787 2.9083 H 1 noname 0.0535 49 H16 3.8957 2.0124 2.9029 H 1 noname 0.0535 50 H17 2.1402 2.0124 2.6088 H 1 noname 0.0535 51 H18 0.8172 -1.7940 -1.9160 H 1 noname 0.0458 52 H19 0.2311 -2.8484 -0.4637 H 1 noname 0.0458 53 H20 -1.9709 -1.7102 0.6437 H 1 noname 0.0458 54 H21 -2.2851 -0.0099 -0.1143 H 1 noname 0.0458 55 H22 -0.5012 -3.0338 -3.2123 H 1 noname 0.0579 56 H23 -1.3406 -3.8139 -1.7118 H 1 noname 0.0579 57 H24 -3.3032 -2.6222 -0.8748 H 1 noname 0.0579 58 H25 -3.5842 -0.9275 -1.6579 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 20 25 1 27 22 26 1 28 23 27 2 29 24 27 1 30 27 28 1 31 28 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 33 1 36 32 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1