@MOLECULE 71438864 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.3120 -1.5407 -0.2558 O.2 1 noname -0.2864 2 O2 1.1130 -5.2536 0.0879 O.3 1 noname -0.1965 3 O3 -0.3957 -3.5839 0.1795 O.2 1 noname -0.2459 4 N1 0.2952 2.3190 -0.0959 N.2 1 noname -0.2247 5 N2 1.8320 -2.9577 -0.0295 N.3 1 noname 0.1028 6 C1 -0.0009 -0.0567 0.1800 C.2 1 noname 0.0244 7 C2 1.3955 -0.2983 -0.0333 C.2 1 noname 0.0139 8 C3 -0.5485 1.2718 0.1212 C.2 1 noname 0.0409 9 C4 1.6414 2.1751 -0.2657 C.2 1 noname 0.0243 10 C5 2.1951 0.8726 -0.2222 C.2 1 noname 0.0171 11 C6 2.4462 3.3355 -0.4757 C.2 1 noname -0.0301 12 C7 -0.9100 -1.0715 0.4976 C.2 1 noname -0.0281 13 C8 -1.9477 1.5010 0.3188 C.2 1 noname -0.0112 14 C9 2.0758 -1.5998 -0.0831 C.2 1 noname 0.0640 15 C10 -2.3024 -0.8792 0.5986 C.2 1 noname -0.0545 16 C11 -2.8155 0.4199 0.5458 C.2 1 noname -0.0462 17 C12 2.0589 4.5675 0.1147 C.2 1 noname -0.0345 18 C13 3.6406 3.2853 -1.2561 C.2 1 noname -0.0345 19 C14 2.8462 5.7116 -0.0721 C.2 1 noname -0.0534 20 C15 4.4259 4.4290 -1.4230 C.2 1 noname -0.0534 21 C16 4.0249 5.6386 -0.8365 C.2 1 noname -0.0522 22 C17 0.7985 -3.9408 0.0840 C.2 1 noname 0.0872 23 C18 0.3003 -6.1763 0.7981 C.3 1 noname 0.0549 24 C19 0.8732 -7.5863 0.6414 C.3 1 noname -0.0409 25 H1 3.2160 0.8019 -0.3302 H 1 noname 0.0653 26 H2 -0.5883 -1.9804 0.7361 H 1 noname 0.0629 27 H3 -2.3133 2.4519 0.3133 H 1 noname 0.0645 28 H4 -2.9268 -1.6828 0.7566 H 1 noname 0.0622 29 H5 -3.8209 0.5594 0.7116 H 1 noname 0.0623 30 H6 1.2080 4.6290 0.6851 H 1 noname 0.0629 31 H7 3.9493 2.4235 -1.7178 H 1 noname 0.0629 32 H8 2.6826 -3.4198 -0.0926 H 1 noname 0.1429 33 H9 2.5516 6.5870 0.3549 H 1 noname 0.0622 34 H10 5.2812 4.3624 -1.9770 H 1 noname 0.0622 35 H11 4.5940 6.4713 -0.9703 H 1 noname 0.0622 36 H12 -0.7136 -6.1497 0.3988 H 1 noname 0.0570 37 H13 0.2822 -5.9067 1.8541 H 1 noname 0.0570 38 H14 0.2493 -8.2946 1.1866 H 1 noname 0.0254 39 H15 0.8913 -7.8559 -0.4146 H 1 noname 0.0254 40 H16 1.8871 -7.6130 1.0407 H 1 noname 0.0254 @BOND 1 1 14 2 2 2 22 1 3 2 23 1 4 3 22 2 5 4 8 1 6 4 9 2 7 5 14 1 8 5 22 1 9 5 32 1 10 6 7 1 11 6 8 1 12 6 12 2 13 7 10 2 14 7 14 1 15 8 13 2 16 9 10 1 17 9 11 1 18 10 25 1 19 11 17 2 20 11 18 1 21 12 15 1 22 12 26 1 23 13 16 1 24 13 27 1 25 15 16 2 26 15 28 1 27 16 29 1 28 17 19 1 29 17 30 1 30 18 20 2 31 18 31 1 32 19 21 2 33 19 33 1 34 20 21 1 35 20 34 1 36 21 35 1 37 23 24 1 38 23 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1