@MOLECULE 222556 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.5447 -2.6617 3.6990 O.2 1 noname -0.2544 2 C1 4.5929 -2.8043 3.0332 C.2 1 noname 0.1200 3 N1 4.5830 -2.5807 1.7120 N.3 1 noname -0.1236 4 N2 5.7264 -3.1808 3.6405 N.3 1 noname -0.1265 5 C2 3.4495 -2.2042 1.1046 C.2 1 noname -0.0045 6 C3 5.7363 -3.4044 4.9617 C.2 1 noname -0.0215 7 C4 3.2460 -2.5814 -0.2614 C.2 1 noname -0.0220 8 C5 2.4926 -1.4412 1.8501 C.2 1 noname -0.0220 9 C6 6.9122 -3.7950 5.5917 C.2 1 noname -0.0346 10 C7 4.5707 -3.2458 5.7022 C.2 1 noname -0.0346 11 C8 2.0390 -2.1857 -0.9036 C.2 1 noname -0.0131 12 C9 1.2908 -1.0528 1.1955 C.2 1 noname -0.0131 13 C10 6.9224 -4.0269 6.9622 C.2 1 noname -0.0540 14 C11 4.5809 -3.4777 7.0726 C.2 1 noname -0.0540 15 C12 1.0531 -1.4271 -0.1868 C.2 1 noname -0.0182 16 C13 5.7568 -3.8683 7.7027 C.2 1 noname -0.0606 17 C14 -0.1409 -1.0682 -0.8700 C.2 1 noname 0.0659 18 N3 -1.0941 -0.3901 -0.1740 N.2 1 noname -0.2063 19 N4 -0.4391 -1.3231 -2.1888 N.2 1 noname -0.2022 20 C15 -2.2518 0.0427 -0.7414 C.2 1 noname 0.0830 21 C16 -1.5934 -0.9458 -2.8239 C.2 1 noname 0.0900 22 N5 -2.9921 0.8339 0.0563 N.3 1 noname -0.0792 23 C17 -2.5713 -0.2206 -2.1079 C.2 1 noname 0.0825 24 C18 -1.7997 -1.2735 -4.1589 C.2 1 noname 0.1304 25 C19 -4.0634 0.2992 0.8723 C.3 1 noname 0.0282 26 C20 -2.4657 2.1614 0.2728 C.3 1 noname 0.0282 27 O2 -3.7246 0.1936 -2.6745 O.3 1 noname -0.2513 28 O3 -1.2932 -2.3135 -4.6326 O.2 1 noname -0.2434 29 O4 -2.5470 -0.4686 -4.9438 O.3 1 noname -0.1973 30 C21 -4.1218 0.9260 2.3287 C.3 1 noname 0.0599 31 C22 -2.0322 2.3042 1.7622 C.3 1 noname 0.0599 32 C23 -4.7174 -0.8089 -2.5143 C.3 1 noname 0.0425 33 C24 -2.7577 -0.8033 -6.3076 C.3 1 noname 0.0540 34 O5 -2.9300 1.6861 2.7538 O.3 1 noname -0.3786 35 C25 -3.6319 0.2659 -6.9660 C.3 1 noname -0.0409 36 H1 5.4300 -2.6960 1.1740 H 1 noname 0.1385 37 H2 6.5734 -3.2961 3.1025 H 1 noname 0.1385 38 H3 3.9958 -3.1588 -0.8022 H 1 noname 0.0639 39 H4 2.6741 -1.1633 2.8884 H 1 noname 0.0639 40 H5 7.8262 -3.9194 5.0111 H 1 noname 0.0639 41 H6 3.6486 -2.9395 5.2081 H 1 noname 0.0639 42 H7 1.8697 -2.4634 -1.9440 H 1 noname 0.0630 43 H8 0.5552 -0.4709 1.7508 H 1 noname 0.0630 44 H9 7.8444 -4.3332 7.4563 H 1 noname 0.0623 45 H10 3.6669 -3.3533 7.6533 H 1 noname 0.0623 46 H11 5.7648 -4.0502 8.7773 H 1 noname 0.0622 47 H12 -4.9717 0.5971 0.3486 H 1 noname 0.0459 48 H13 -3.8166 -0.7572 0.9777 H 1 noname 0.0459 49 H14 -1.5719 2.2255 -0.3478 H 1 noname 0.0459 50 H15 -3.3013 2.8388 0.0967 H 1 noname 0.0459 51 H16 -4.9177 1.6707 2.3195 H 1 noname 0.0580 52 H17 -4.1639 0.0919 3.0292 H 1 noname 0.0580 53 H18 -1.0970 1.7542 1.8667 H 1 noname 0.0580 54 H19 -2.0675 3.3686 1.9943 H 1 noname 0.0580 55 H20 -4.8899 -0.9831 -1.4523 H 1 noname 0.0535 56 H21 -5.6446 -0.4804 -2.9839 H 1 noname 0.0535 57 H22 -4.3798 -1.7328 -2.9839 H 1 noname 0.0535 58 H23 -1.7721 -0.7665 -6.7717 H 1 noname 0.0570 59 H24 -3.3193 -1.7374 -6.2943 H 1 noname 0.0570 60 H25 -4.1194 0.8622 -6.1947 H 1 noname 0.0254 61 H26 -3.0105 0.9120 -7.5862 H 1 noname 0.0254 62 H27 -4.3885 -0.2147 -7.5862 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 30 34 1 37 31 34 1 38 33 35 1 39 3 36 1 40 4 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 16 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1