@MOLECULE 119057604 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.8354 -1.2046 -0.3224 O.2 1 noname -0.2744 2 N1 -2.1893 -3.6593 2.4066 N.3 1 noname -0.3025 3 N2 -0.3962 -1.1026 -0.6106 N.3 1 noname -0.1309 4 C1 -1.0357 -1.3676 0.7141 C.3 1 noname 0.0271 5 C2 -0.2349 -2.0019 1.9666 C.3 1 noname -0.0148 6 C3 -2.4279 -2.0357 0.4237 C.3 1 noname -0.0235 7 C4 -1.1798 -2.6980 2.9905 C.3 1 noname 0.0023 8 C5 -2.5471 -3.4756 0.9707 C.3 1 noname -0.0002 9 C6 0.8707 -3.0702 1.8021 C.3 1 noname -0.0598 10 C7 -1.7399 -5.0647 2.4053 C.3 1 noname 0.0023 11 C8 -1.4071 -5.7214 3.7614 C.3 1 noname 0.0131 12 C9 -1.0182 -0.3887 -1.6777 C.2 1 noname -0.0207 13 C10 0.8256 -1.6952 -0.8760 C.2 1 noname 0.1335 14 C11 1.0842 -2.9282 -1.6857 C.3 1 noname 0.0189 15 C12 -0.8208 -7.0841 3.7483 C.2 1 noname -0.0570 16 C13 -1.9225 0.6814 -1.4364 C.2 1 noname -0.0346 17 C14 -0.7798 -0.6999 -3.0581 C.2 1 noname -0.0346 18 C15 -0.1709 -3.7386 -2.0630 C.3 1 noname -0.0571 19 C16 -2.6349 1.2958 -2.4988 C.2 1 noname -0.0539 20 C17 -1.5932 -0.2110 -4.0851 C.2 1 noname -0.0539 21 C18 -0.5112 -7.6544 5.0056 C.2 1 noname -0.0637 22 C19 -0.5730 -7.8503 2.5773 C.2 1 noname -0.0637 23 C20 -2.4934 0.8312 -3.8173 C.2 1 noname -0.0613 24 C21 -0.0271 -8.9714 5.0942 C.2 1 noname -0.0630 25 C22 -0.0908 -9.1663 2.6704 C.2 1 noname -0.0630 26 C23 0.1734 -9.7310 3.9289 C.2 1 noname -0.0684 27 H1 -1.3259 -0.3968 1.1222 H 1 noname 0.0480 28 H2 0.2587 -1.1932 2.5100 H 1 noname 0.0329 29 H3 -3.2217 -1.4197 0.8461 H 1 noname 0.0296 30 H4 -2.6234 -2.0307 -0.6486 H 1 noname 0.0296 31 H5 -1.6975 -1.9412 3.5799 H 1 noname 0.0433 32 H6 -0.5499 -3.2372 3.6980 H 1 noname 0.0433 33 H7 -3.5568 -3.8477 0.7974 H 1 noname 0.0431 34 H8 -1.8397 -4.0896 0.4133 H 1 noname 0.0431 35 H9 1.2617 -3.3424 2.7824 H 1 noname 0.0234 36 H10 0.4532 -3.9538 1.3193 H 1 noname 0.0234 37 H11 1.6767 -2.6676 1.1885 H 1 noname 0.0234 38 H12 -2.4669 -5.6781 1.8732 H 1 noname 0.0434 39 H13 -0.8332 -5.1249 1.8033 H 1 noname 0.0434 40 H14 -2.2930 -5.7132 4.3962 H 1 noname 0.0329 41 H15 -0.6967 -5.0956 4.3016 H 1 noname 0.0329 42 H16 1.6296 -2.6608 -2.5907 H 1 noname 0.0358 43 H17 1.7888 -3.5473 -1.1304 H 1 noname 0.0358 44 H18 -2.0741 1.0414 -0.4829 H 1 noname 0.0639 45 H19 -0.0157 -1.3114 -3.3433 H 1 noname 0.0639 46 H20 0.1219 -4.6107 -2.6476 H 1 noname 0.0235 47 H21 -0.8426 -3.1147 -2.6526 H 1 noname 0.0235 48 H22 -0.6798 -4.0636 -1.1555 H 1 noname 0.0235 49 H23 -3.2522 2.0941 -2.3053 H 1 noname 0.0623 50 H24 -1.4985 -0.5606 -5.0450 H 1 noname 0.0623 51 H25 -0.6391 -7.1275 5.8771 H 1 noname 0.0625 52 H26 -0.7465 -7.4720 1.6424 H 1 noname 0.0625 53 H27 -3.0169 1.2521 -4.5948 H 1 noname 0.0622 54 H28 0.1732 -9.3789 6.0095 H 1 noname 0.0622 55 H29 0.0614 -9.7141 1.8211 H 1 noname 0.0622 56 H30 0.5114 -10.6923 3.9963 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 7 1 3 2 8 1 4 2 10 1 5 4 3 1 6 3 12 1 7 3 13 1 8 4 5 1 9 4 6 1 10 4 27 1 11 5 7 1 12 5 9 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 33 1 20 8 34 1 21 9 35 1 22 9 36 1 23 9 37 1 24 10 11 1 25 10 38 1 26 10 39 1 27 11 15 1 28 11 40 1 29 11 41 1 30 12 16 2 31 12 17 1 32 13 14 1 33 14 18 1 34 14 42 1 35 14 43 1 36 15 21 2 37 15 22 1 38 16 19 1 39 16 44 1 40 17 20 2 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 23 2 46 19 49 1 47 20 23 1 48 20 50 1 49 21 24 1 50 21 51 1 51 22 25 2 52 22 52 1 53 23 53 1 54 24 26 2 55 24 54 1 56 25 26 1 57 25 55 1 58 26 56 1 @SUBSTRUCTURE 1 noname 1