@MOLECULE 57215421 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8826 -2.6400 0.2797 O.3 1 noname -0.2458 2 O2 -5.0797 -5.1147 0.5142 O.2 1 noname -0.2505 3 O3 -7.9593 -10.4045 0.4473 O.2 1 noname -0.3025 4 N1 -3.2418 -1.2987 0.7462 N.3 1 noname -0.0637 5 N2 -4.1610 -1.6030 -0.2105 N.3 1 noname -0.0741 6 N3 -4.6706 -3.8150 2.3338 N.3 1 noname 0.0756 7 N4 -5.8405 -5.9140 2.4917 N.2 1 noname -0.1577 8 C1 -2.2254 -0.2922 0.7028 C.3 1 noname 0.0325 9 C2 -0.8366 -0.9736 0.5242 C.3 1 noname 0.0158 10 C3 -2.4847 0.7658 -0.3880 C.3 1 noname -0.0473 11 C4 0.3297 -0.1373 0.8383 C.2 1 noname -0.0567 12 C5 -3.3552 -2.0672 1.7847 C.2 1 noname -0.0376 13 C6 -4.3457 -2.8818 1.4866 C.2 1 noname -0.0226 14 C7 0.7522 0.0607 2.1947 C.2 1 noname -0.0632 15 C8 1.0025 0.4837 -0.2675 C.2 1 noname -0.0632 16 C9 1.8626 0.9282 2.4534 C.2 1 noname -0.0628 17 C10 2.1032 1.3523 -0.0123 C.2 1 noname -0.0628 18 C11 2.5108 1.5620 1.3467 C.2 1 noname -0.0679 19 C12 -5.1954 -4.9545 1.7485 C.2 1 noname 0.1020 20 C13 -6.2064 -7.0212 1.9596 C.2 1 noname 0.0295 21 C14 -6.9169 -7.8513 2.7652 C.2 1 noname 0.0111 22 C15 -6.0627 -7.3627 0.6084 C.2 1 noname 0.0111 23 C16 -7.5075 -8.9716 2.3177 C.2 1 noname 0.0351 24 C17 -6.6323 -8.4521 0.0813 C.2 1 noname 0.0351 25 C18 -7.4172 -9.3742 0.9023 C.2 1 noname 0.0698 26 H1 -2.2580 0.2332 1.6625 H 1 noname 0.0487 27 H2 -0.8003 -1.8860 1.1194 H 1 noname 0.0332 28 H3 -0.8060 -1.2338 -0.5339 H 1 noname 0.0332 29 H4 -1.6831 1.5043 -0.3759 H 1 noname 0.0247 30 H5 -3.4370 1.2600 -0.1958 H 1 noname 0.0247 31 H6 -2.5174 0.2810 -1.3638 H 1 noname 0.0247 32 H7 -2.8174 -2.0461 2.6156 H 1 noname 0.0807 33 H8 -3.6806 -1.8954 -1.0638 H 1 noname 0.1763 34 H9 0.2703 -0.4080 2.9619 H 1 noname 0.0625 35 H10 0.6965 0.3054 -1.2241 H 1 noname 0.0625 36 H11 2.1846 1.0906 3.4076 H 1 noname 0.0622 37 H12 2.5905 1.8150 -0.7796 H 1 noname 0.0622 38 H13 -4.5551 -3.7202 3.2923 H 1 noname 0.1412 39 H14 3.2945 2.1882 1.5316 H 1 noname 0.0622 40 H15 -7.0036 -7.6210 3.7241 H 1 noname 0.0646 41 H16 -5.5202 -6.7769 0.0230 H 1 noname 0.0646 42 H17 -8.0139 -9.5389 2.9516 H 1 noname 0.0664 43 H18 -6.5205 -8.6383 -0.8846 H 1 noname 0.0664 @BOND 1 1 5 1 2 1 13 1 3 2 19 2 4 3 25 2 5 4 5 1 6 4 8 1 7 4 12 1 8 5 33 1 9 6 13 1 10 6 19 1 11 6 38 1 12 7 19 1 13 7 20 2 14 8 9 1 15 8 10 1 16 8 26 1 17 9 11 1 18 9 27 1 19 9 28 1 20 10 29 1 21 10 30 1 22 10 31 1 23 11 14 2 24 11 15 1 25 12 13 2 26 12 32 1 27 14 16 1 28 14 34 1 29 15 17 2 30 15 35 1 31 16 18 2 32 16 36 1 33 17 18 1 34 17 37 1 35 18 39 1 36 20 21 1 37 20 22 1 38 21 23 2 39 21 40 1 40 22 24 2 41 22 41 1 42 23 25 1 43 23 42 1 44 24 25 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1