@MOLECULE 56928061 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4163 -5.3005 -1.2973 O.3 1 noname -0.3136 2 O2 -0.7039 -6.7268 0.4076 O.3 1 noname -0.3161 3 O3 0.8782 -5.5932 -0.9832 O.3 1 noname -0.3173 4 O4 -0.4774 -2.9095 -0.1817 O.3 1 noname -0.3409 5 O5 -2.2110 -2.9906 1.4963 O.3 1 noname -0.3413 6 O6 0.5706 -4.6880 1.7964 O.3 1 noname -0.3874 7 O7 -1.6973 -8.1136 -1.8322 O.3 1 noname -0.3819 8 O8 0.7498 -9.4262 -2.6644 O.3 1 noname -0.3872 9 O9 2.5403 -7.3682 -2.8680 O.3 1 noname -0.3874 10 O10 1.8069 -1.0068 1.1499 O.3 1 noname -0.3886 11 O11 -1.5400 0.5554 -0.5835 O.3 1 noname -0.3886 12 O12 -1.6835 -1.7266 4.0019 O.3 1 noname -0.3934 13 O13 5.6235 -5.6223 -0.1544 O.3 1 noname -0.3945 14 N1 3.1413 -0.0532 -1.4036 N.3 1 noname -0.3143 15 N2 -0.2353 -1.7656 -3.1415 N.3 1 noname -0.3253 16 N3 3.0764 -4.5095 0.4154 N.3 1 noname -0.3235 17 C1 -2.0500 -4.8843 -0.0927 C.3 1 noname 0.1433 18 C2 -1.5190 -5.7483 1.0563 C.3 1 noname 0.1233 19 C3 -0.4108 -6.2505 -0.9203 C.3 1 noname 0.3146 20 C4 -1.8331 -3.3693 0.1427 C.3 1 noname 0.1874 21 C5 -0.7621 -4.9795 2.1950 C.3 1 noname 0.1117 22 C6 -0.4519 -7.4339 -1.9274 C.3 1 noname 0.1642 23 C7 -0.2555 -1.4674 -0.0952 C.3 1 noname 0.1156 24 C8 -1.5712 -3.6837 2.5843 C.3 1 noname 0.1124 25 C9 0.7151 -8.4281 -1.6552 C.3 1 noname 0.1164 26 C10 1.9926 -6.4423 -0.6194 C.3 1 noname 0.1093 27 C11 2.0885 -7.7002 -1.5523 C.3 1 noname 0.1108 28 C12 1.2947 -1.1607 -0.1655 C.3 1 noname 0.0983 29 C13 -1.1561 -0.6978 -1.1300 C.3 1 noname 0.0981 30 C14 1.7291 0.0747 -1.0475 C.3 1 noname 0.0368 31 C15 -0.4644 -0.4748 -2.4944 C.3 1 noname 0.0346 32 C16 0.8817 0.2723 -2.3432 C.3 1 noname -0.0172 33 C17 3.2518 -5.5693 -0.5763 C.3 1 noname 0.0570 34 C18 -0.7896 -2.6935 3.4705 C.3 1 noname 0.0722 35 C19 4.4569 -6.4310 -0.1942 C.3 1 noname 0.0610 36 C20 3.9495 -0.0910 -0.1859 C.3 1 noname -0.0160 37 H1 -3.1157 -5.0719 -0.2127 H 1 noname 0.0688 38 H2 -2.3652 -6.2630 1.5116 H 1 noname 0.0663 39 H3 -2.5514 -2.9071 -0.5309 H 1 noname 0.0951 40 H4 -0.7001 -5.6264 3.0733 H 1 noname 0.0657 41 H5 -0.3670 -7.0397 -2.9452 H 1 noname 0.0715 42 H6 -0.5525 -1.1521 0.9084 H 1 noname 0.0660 43 H7 -2.4134 -3.9953 3.2011 H 1 noname 0.0657 44 H8 0.5306 -8.9526 -0.7087 H 1 noname 0.0659 45 H9 1.8669 -6.7931 0.4080 H 1 noname 0.0651 46 H10 2.8058 -8.4048 -1.1261 H 1 noname 0.0656 47 H11 1.7673 -2.0260 -0.6305 H 1 noname 0.0645 48 H12 -2.0746 -1.2677 -1.2706 H 1 noname 0.0645 49 H13 1.5529 0.9588 -0.4347 H 1 noname 0.0493 50 H14 -1.1184 0.0832 -3.1646 H 1 noname 0.0491 51 H15 0.7278 1.3372 -2.5178 H 1 noname 0.0300 52 H16 1.4832 -0.0869 -3.1782 H 1 noname 0.0300 53 H17 3.4194 -5.1248 -1.5574 H 1 noname 0.0514 54 H18 -0.3128 -3.2352 4.2874 H 1 noname 0.0591 55 H19 -0.0277 -2.1939 2.8722 H 1 noname 0.0591 56 H20 1.0296 -4.2083 2.5172 H 1 noname 0.2106 57 H21 -2.4258 -7.4911 -2.0376 H 1 noname 0.2109 58 H22 3.4225 0.7465 -1.9745 H 1 noname 0.1222 59 H23 1.4868 -10.0468 -2.4848 H 1 noname 0.2106 60 H24 -1.1301 -2.2377 -3.2863 H 1 noname 0.1187 61 H25 0.2221 -1.6182 -4.0435 H 1 noname 0.1187 62 H26 4.2893 -6.8755 0.7868 H 1 noname 0.0580 63 H27 4.5877 -7.2212 -0.9336 H 1 noname 0.0580 64 H28 1.8861 -6.7795 -3.2991 H 1 noname 0.2106 65 H29 1.3470 -0.2645 1.5947 H 1 noname 0.2106 66 H30 -2.1011 1.0348 -1.2282 H 1 noname 0.2106 67 H31 3.9160 -3.9275 0.4441 H 1 noname 0.1188 68 H32 2.2714 -3.9339 0.1601 H 1 noname 0.1188 69 H33 5.0024 -0.1864 -0.4514 H 1 noname 0.0391 70 H34 3.6496 -0.9439 0.4230 H 1 noname 0.0391 71 H35 3.7991 0.8292 0.3787 H 1 noname 0.0391 72 H36 -1.1867 -1.0971 4.5652 H 1 noname 0.2101 73 H37 6.3954 -6.1742 0.0904 H 1 noname 0.2100 @BOND 1 1 17 1 2 1 19 1 3 2 18 1 4 2 19 1 5 3 19 1 6 3 26 1 7 20 4 1 8 23 4 1 9 5 20 1 10 5 24 1 11 21 6 1 12 6 56 1 13 22 7 1 14 7 57 1 15 25 8 1 16 8 59 1 17 27 9 1 18 9 64 1 19 28 10 1 20 10 65 1 21 29 11 1 22 11 66 1 23 12 34 1 24 12 72 1 25 13 35 1 26 13 73 1 27 30 14 1 28 14 36 1 29 14 58 1 30 31 15 1 31 15 60 1 32 15 61 1 33 33 16 1 34 16 67 1 35 16 68 1 36 17 18 1 37 17 20 1 38 17 37 1 39 18 21 1 40 18 38 1 41 19 22 1 42 20 39 1 43 21 24 1 44 21 40 1 45 22 25 1 46 22 41 1 47 23 28 1 48 23 29 1 49 23 42 1 50 24 34 1 51 24 43 1 52 25 27 1 53 25 44 1 54 26 27 1 55 26 33 1 56 26 45 1 57 27 46 1 58 28 30 1 59 28 47 1 60 29 31 1 61 29 48 1 62 30 32 1 63 30 49 1 64 31 32 1 65 31 50 1 66 32 51 1 67 32 52 1 68 33 35 1 69 33 53 1 70 34 54 1 71 34 55 1 72 35 62 1 73 35 63 1 74 36 69 1 75 36 70 1 76 36 71 1 @SUBSTRUCTURE 1 noname 1