@MOLECULE 222661 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 0.3535 1.6568 -1.0148 S.3 1 noname -0.0963 2 C1 1.4018 1.2939 0.3127 C.2 1 noname 0.0202 3 C2 -1.1460 0.6700 -0.8823 C.3 1 noname -0.0134 4 C3 2.3563 0.2648 0.2102 C.2 1 noname 0.0607 5 C4 1.3139 2.0286 1.5232 C.2 1 noname 0.0471 6 N1 3.1444 -0.0218 1.2777 N.2 1 noname -0.2342 7 N2 2.5892 -0.3822 -0.9513 N.3 1 noname -0.0864 8 N3 2.1725 1.6598 2.5235 N.2 1 noname -0.2461 9 C5 0.4014 3.1165 1.7344 C.2 1 noname 0.0055 10 C6 3.0910 0.6546 2.4700 C.2 1 noname 0.0668 11 C7 1.7996 -1.5323 -1.3353 C.3 1 noname 0.0282 12 C8 3.7344 0.0619 -1.7048 C.3 1 noname 0.0282 13 C9 0.3951 3.8199 2.9805 C.2 1 noname 0.0246 14 C10 -0.5364 3.5512 0.7331 C.2 1 noname -0.0133 15 C11 3.9270 0.3452 3.5648 C.2 1 noname -0.0182 16 C12 2.6923 -2.6576 -1.9486 C.3 1 noname 0.0599 17 C13 4.7276 -1.1302 -1.8139 C.3 1 noname 0.0599 18 N4 -0.4892 4.8526 3.1601 N.2 1 noname -0.2460 19 C14 -1.4477 4.6212 0.9282 C.2 1 noname -0.0180 20 C15 3.8360 1.0908 4.7951 C.2 1 noname -0.0126 21 C16 4.8285 -0.7408 3.3758 C.2 1 noname -0.0126 22 O1 4.1232 -2.4620 -1.7148 O.3 1 noname -0.3786 23 C17 -1.3857 5.2588 2.1930 C.2 1 noname 0.0062 24 C18 4.6675 0.7461 5.8756 C.2 1 noname -0.0220 25 C19 5.6493 -1.1047 4.4471 C.2 1 noname -0.0220 26 C20 5.5580 -0.3450 5.6834 C.2 1 noname -0.0040 27 N5 6.3083 -0.5616 6.7879 N.3 1 noname -0.1235 28 C21 7.5857 -1.0970 6.6057 C.2 1 noname 0.1210 29 O2 7.9937 -1.2475 5.4338 O.2 1 noname -0.2543 30 N6 8.4368 -1.4752 7.6460 N.3 1 noname -0.1180 31 C22 9.6457 -1.9976 7.3098 C.2 1 noname 0.0128 32 C23 10.4615 -2.3157 8.4347 C.2 1 noname 0.0221 33 C24 10.1822 -2.2571 5.9915 C.2 1 noname -0.0159 34 N7 11.6918 -2.8430 8.1604 N.2 1 noname -0.2473 35 C25 11.4606 -2.8042 5.7195 C.2 1 noname -0.0194 36 C26 12.1928 -3.0854 6.9032 C.2 1 noname -0.0041 37 H1 -1.3856 0.5124 0.1693 H 1 noname 0.0347 38 H2 -1.9695 1.1935 -1.3680 H 1 noname 0.0347 39 H3 -0.9911 -0.2934 -1.3680 H 1 noname 0.0347 40 H4 1.3822 -1.9113 -0.4024 H 1 noname 0.0459 41 H5 1.1371 -1.1691 -2.1209 H 1 noname 0.0459 42 H6 3.3623 0.2911 -2.7033 H 1 noname 0.0459 43 H7 4.2004 0.8431 -1.1042 H 1 noname 0.0459 44 H8 1.0691 3.5672 3.7991 H 1 noname 0.0846 45 H9 -0.5578 3.0402 -0.2295 H 1 noname 0.0630 46 H10 2.4509 -3.5812 -1.4224 H 1 noname 0.0580 47 H11 2.5799 -2.6020 -3.0314 H 1 noname 0.0580 48 H12 5.1453 -1.0980 -2.8202 H 1 noname 0.0580 49 H13 5.3867 -1.0682 -0.9480 H 1 noname 0.0580 50 H14 -2.1505 4.9334 0.1558 H 1 noname 0.0638 51 H15 3.1359 1.9185 4.9087 H 1 noname 0.0630 52 H16 4.8890 -1.2820 2.4315 H 1 noname 0.0630 53 H17 -2.0502 6.0897 2.4299 H 1 noname 0.0839 54 H18 4.6239 1.2971 6.8151 H 1 noname 0.0639 55 H19 6.3319 -1.9455 4.3237 H 1 noname 0.0639 56 H20 5.9352 -0.3359 7.6989 H 1 noname 0.1385 57 H21 8.1841 -1.3733 8.6185 H 1 noname 0.1385 58 H22 10.1549 -2.1611 9.4692 H 1 noname 0.0856 59 H23 9.5669 -2.0187 5.1239 H 1 noname 0.0640 60 H24 11.8381 -2.9880 4.7136 H 1 noname 0.0639 61 H25 13.1947 -3.5107 6.8435 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 19 50 1 55 20 51 1 56 21 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 35 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1