@MOLECULE 136495 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3117 -4.1512 1.5008 O.2 1 noname -0.2289 2 C1 -0.4794 -4.3861 0.5983 C.2 1 noname 0.1415 3 O2 0.5101 -5.4063 0.5525 O.3 1 noname -0.1843 4 N1 -0.2922 -3.6983 -0.6312 N.3 1 noname -0.0672 5 C2 0.2785 -5.9436 -0.7482 C.3 1 noname 0.0800 6 C3 -0.2243 -2.2996 -0.7085 C.2 1 noname 0.0804 7 C4 -0.0807 -4.7250 -1.6236 C.3 1 noname 0.0922 8 N2 -0.7239 -1.5388 0.3235 N.2 1 noname -0.1906 9 C5 0.4054 -1.6022 -1.7899 C.2 1 noname 0.0221 10 C6 0.8602 -4.4069 -2.7312 C.2 1 noname 0.0199 11 C7 -0.5927 -0.1749 0.3375 C.2 1 noname 0.0195 12 C8 0.5621 -0.2031 -1.7486 C.2 1 noname -0.0349 13 N3 0.2757 -4.1618 -3.9615 N.2 1 noname -0.2172 14 C9 2.2558 -4.1334 -2.5358 C.2 1 noname -0.0301 15 N4 0.0572 0.4483 -0.6700 N.3 1 noname -0.0583 16 C10 -1.0299 0.7935 1.2344 C.2 1 noname 0.0612 17 C11 0.9186 -3.5879 -5.0373 C.2 1 noname 0.0606 18 C12 2.9414 -3.5213 -3.6234 C.2 1 noname -0.0294 19 N5 0.0908 1.7234 -0.4676 N.2 1 noname -0.2970 20 C13 -1.7814 0.5991 2.4311 C.2 1 noname -0.0157 21 C14 -0.5601 1.9991 0.6740 C.2 1 noname 0.0444 22 O3 0.2819 -3.3737 -6.2083 O.3 1 noname -0.2441 23 C15 2.2847 -3.2317 -4.8565 C.2 1 noname 0.0039 24 C16 -2.1491 1.7425 3.2218 C.2 1 noname -0.0226 25 C17 -2.1403 -0.7375 2.8019 C.2 1 noname -0.0226 26 C18 -0.3141 -2.0848 -6.1941 C.3 1 noname 0.0440 27 C19 -2.8642 1.5545 4.4158 C.2 1 noname -0.0105 28 C20 -2.8491 -0.9416 3.9882 C.2 1 noname -0.0105 29 C21 -3.1923 0.2089 4.7652 C.2 1 noname -0.0068 30 C22 -4.0896 -0.0307 5.8191 C.2 1 noname 0.0894 31 N6 -4.3537 -1.2488 6.3360 N.2 1 noname -0.2830 32 N7 -5.0065 0.8572 6.2408 N.2 1 noname -0.1855 33 N8 -5.5134 -1.1617 6.8809 N.3 1 noname -0.0100 34 C23 -5.9372 0.1088 6.8382 C.2 1 noname -0.0112 35 H1 1.2295 -6.3545 -1.0871 H 1 noname 0.0594 36 H2 -0.5957 -6.5893 -0.6652 H 1 noname 0.0594 37 H3 -0.9703 -4.8282 -2.2449 H 1 noname 0.0569 38 H4 0.7721 -2.1463 -2.6602 H 1 noname 0.0670 39 H5 1.0629 0.3629 -2.5341 H 1 noname 0.0815 40 H6 2.7701 -4.3786 -1.6066 H 1 noname 0.0642 41 H7 3.9954 -3.2680 -3.5091 H 1 noname 0.0624 42 H8 -0.6832 3.0074 1.0695 H 1 noname 0.0864 43 H9 2.8277 -2.7374 -5.6621 H 1 noname 0.0667 44 H10 -1.8851 2.7547 2.9151 H 1 noname 0.0629 45 H11 -1.8751 -1.5955 2.1842 H 1 noname 0.0629 46 H12 -0.4622 -1.7644 -5.1628 H 1 noname 0.0535 47 H13 0.3391 -1.3769 -6.7043 H 1 noname 0.0535 48 H14 -1.2765 -2.1239 -6.7043 H 1 noname 0.0535 49 H15 -3.1483 2.4045 5.0362 H 1 noname 0.0630 50 H16 -3.1218 -1.9519 4.2934 H 1 noname 0.0630 51 H17 -6.0049 -1.9520 7.2734 H 1 noname 0.1766 52 H18 -6.8872 0.4751 7.2274 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 17 23 2 25 18 23 1 26 19 21 2 27 20 24 2 28 20 25 1 29 22 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 9 38 1 44 12 39 1 45 14 40 1 46 18 41 1 47 21 42 1 48 23 43 1 49 24 44 1 50 25 45 1 51 26 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 28 50 1 56 33 51 1 57 34 52 1 @SUBSTRUCTURE 1 noname 1