@MOLECULE 86280523 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.0647 -2.4469 -1.7639 O.2 1 noname -0.2772 2 O2 0.9628 -2.7234 -6.1815 O.2 1 noname -0.2631 3 O3 5.7178 -2.6621 -1.7834 O.2 1 noname -0.2682 4 N1 4.2313 -4.4881 -2.3407 N.3 1 noname 0.0075 5 N2 2.7326 -3.9569 -5.4620 N.3 1 noname -0.0875 6 N3 1.5071 -2.5801 -3.9761 N.3 1 noname 0.1022 7 N4 4.5481 -5.1930 -4.4006 N.2 1 noname -0.1975 8 N5 5.6970 -2.7764 0.5127 N.3 1 noname -0.1027 9 N6 6.9473 -1.3547 1.9389 N.2 1 noname -0.1596 10 N7 7.8186 -0.3836 2.2010 N.2 1 noname -0.1729 11 C1 3.3350 -3.8524 -3.1167 C.2 1 noname -0.0008 12 C2 3.5239 -4.3293 -4.4142 C.2 1 noname 0.0884 13 C3 2.2805 -2.9273 -2.8976 C.2 1 noname 0.0749 14 C4 4.3464 -4.4031 -0.9284 C.3 1 noname 0.0919 15 C5 1.7075 -3.0745 -5.2410 C.2 1 noname 0.0933 16 C6 4.9866 -5.2883 -3.1309 C.2 1 noname -0.0139 17 C7 2.9663 -4.4726 -6.7533 C.3 1 noname 0.0022 18 C8 0.4511 -1.6678 -3.7749 C.3 1 noname 0.0038 19 C9 5.2856 -3.2397 -0.7626 C.2 1 noname 0.1453 20 C10 6.6146 -1.7524 0.6603 C.2 1 noname 0.0645 21 C11 7.2900 -1.0300 -0.3870 C.2 1 noname 0.0195 22 C12 8.4668 0.3113 1.2196 C.2 1 noname 0.0478 23 C13 9.3669 1.3164 1.5541 C.2 1 noname -0.0284 24 C14 8.2194 0.0052 -0.1312 C.2 1 noname 0.0072 25 C15 9.1902 2.0466 2.7235 C.2 1 noname -0.0312 26 C16 10.4437 1.5911 0.7191 C.2 1 noname -0.0312 27 C17 10.0903 3.0517 3.0580 C.2 1 noname -0.0523 28 C18 11.3437 2.5962 1.0536 C.2 1 noname -0.0523 29 C19 11.1670 3.3265 2.2230 C.2 1 noname -0.0493 30 H1 3.3766 -4.1512 -0.4994 H 1 noname 0.0570 31 H2 4.8018 -5.2631 -0.4373 H 1 noname 0.0570 32 H3 5.7629 -5.8696 -2.8149 H 1 noname 0.1016 33 H4 2.8743 -5.5585 -6.7330 H 1 noname 0.0404 34 H5 2.2349 -4.0589 -7.4476 H 1 noname 0.0404 35 H6 3.9703 -4.1990 -7.0776 H 1 noname 0.0404 36 H7 -0.2498 -2.0779 -3.0477 H 1 noname 0.0405 37 H8 -0.0648 -1.4951 -4.7194 H 1 noname 0.0405 38 H9 0.8515 -0.7251 -3.4020 H 1 noname 0.0405 39 H10 5.3232 -3.1906 1.3062 H 1 noname 0.1387 40 H11 7.0892 -1.2759 -1.3564 H 1 noname 0.0657 41 H12 8.6866 0.5047 -0.8879 H 1 noname 0.0647 42 H13 8.4000 1.8450 3.3362 H 1 noname 0.0629 43 H14 10.5734 1.0553 -0.1390 H 1 noname 0.0629 44 H15 9.9606 3.5876 3.9161 H 1 noname 0.0622 45 H16 12.1339 2.7978 0.4409 H 1 noname 0.0622 46 H17 11.8275 4.0640 2.4685 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 15 2 3 3 19 2 4 4 11 1 5 4 14 1 6 4 16 1 7 5 12 1 8 5 15 1 9 5 17 1 10 6 13 1 11 6 15 1 12 6 18 1 13 7 12 1 14 7 16 2 15 8 19 1 16 8 20 1 17 8 39 1 18 9 10 1 19 9 20 2 20 10 22 2 21 11 12 2 22 11 13 1 23 14 19 1 24 14 30 1 25 14 31 1 26 16 32 1 27 17 33 1 28 17 34 1 29 17 35 1 30 18 36 1 31 18 37 1 32 18 38 1 33 20 21 1 34 21 24 2 35 21 40 1 36 22 23 1 37 22 24 1 38 23 25 2 39 23 26 1 40 24 41 1 41 25 27 1 42 25 42 1 43 26 28 2 44 26 43 1 45 27 29 2 46 27 44 1 47 28 29 1 48 28 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1