@MOLECULE DB07153 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7120 0.3853 3.5872 O.3 1 noname -0.2574 2 C1 0.0368 1.1442 2.7590 C.2 1 noname 0.0492 3 C2 0.1204 -0.5552 4.2496 C.3 1 noname 0.0425 4 C3 0.2326 0.7133 1.4020 C.2 1 noname 0.0356 5 C4 0.6163 2.3607 3.2586 C.2 1 noname 0.0356 6 O2 -0.3265 -0.4338 0.9615 O.3 1 noname -0.2653 7 C5 1.0262 1.5142 0.5257 C.2 1 noname -0.0254 8 O3 0.4129 2.7398 4.5382 O.3 1 noname -0.2653 9 C6 1.4102 3.1633 2.3839 C.2 1 noname -0.0254 10 C7 -1.6164 -0.1598 0.4345 C.3 1 noname 0.0424 11 C8 1.6008 2.7297 1.0288 C.2 1 noname -0.0409 12 C9 -0.7526 3.5476 4.6130 C.3 1 noname 0.0424 13 C10 2.4079 3.5522 0.1322 C.3 1 noname 0.0512 14 C11 1.6093 4.4506 -0.5000 C.1 1 noname -0.0694 15 C12 3.4716 4.2965 0.9418 C.3 1 noname -0.0446 16 C13 3.0049 2.6753 -0.9704 C.3 1 noname -0.0446 17 C14 0.9090 5.2292 -1.0462 C.1 1 noname -0.0357 18 C15 0.1602 6.0718 -1.6391 C.2 1 noname -0.0230 19 C16 -1.2361 5.8576 -1.7250 C.2 1 noname 0.0470 20 C17 0.7143 7.2363 -2.2226 C.2 1 noname 0.0234 21 N1 -2.0163 6.7784 -2.3680 N.2 1 noname -0.2634 22 N2 -1.7878 4.7640 -1.1819 N.3 1 noname -0.1095 23 N3 -0.1099 8.1259 -2.8544 N.2 1 noname -0.2823 24 C18 2.1512 7.4852 -2.1506 C.3 1 noname 0.0414 25 C19 -1.4635 7.9038 -2.9293 C.2 1 noname 0.0669 26 N4 -2.2499 8.7909 -3.5540 N.3 1 noname -0.0819 27 H1 0.0156 -0.4369 5.3281 H 1 noname 0.0535 28 H2 -0.1742 -1.5652 3.9647 H 1 noname 0.0535 29 H3 1.1587 -0.3855 3.9647 H 1 noname 0.0535 30 H4 1.1901 1.2041 -0.5064 H 1 noname 0.0654 31 H5 1.8616 4.0881 2.7433 H 1 noname 0.0654 32 H6 -2.3194 -0.0105 1.2540 H 1 noname 0.0535 33 H7 -1.5749 0.7412 -0.1774 H 1 noname 0.0535 34 H8 -1.9448 -0.9999 -0.1774 H 1 noname 0.0535 35 H9 -1.0064 3.7234 5.6583 H 1 noname 0.0535 36 H10 -0.5661 4.5011 4.1190 H 1 noname 0.0535 37 H11 -1.5800 3.0381 4.1190 H 1 noname 0.0535 38 H12 3.2786 4.1614 2.0061 H 1 noname 0.0249 39 H13 4.4572 3.8999 0.6981 H 1 noname 0.0249 40 H14 3.4367 5.3583 0.6981 H 1 noname 0.0249 41 H15 2.8663 1.6250 -0.7143 H 1 noname 0.0249 42 H16 2.5043 2.8882 -1.9149 H 1 noname 0.0249 43 H17 4.0695 2.8882 -1.0674 H 1 noname 0.0249 44 H18 -2.7767 4.7458 -0.9772 H 1 noname 0.1258 45 H19 -1.2149 3.9578 -0.9772 H 1 noname 0.1258 46 H20 2.4588 7.5384 -1.1062 H 1 noname 0.0296 47 H21 2.6856 6.6745 -2.6459 H 1 noname 0.0296 48 H22 2.3819 8.4283 -2.6459 H 1 noname 0.0296 49 H23 -1.8917 9.7055 -3.7894 H 1 noname 0.1273 50 H24 -3.2008 8.5450 -3.7894 H 1 noname 0.1273 @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 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 13 15 1 16 13 16 1 17 14 17 3 18 17 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 2 26 23 25 1 27 25 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 10 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 22 44 1 46 22 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 26 49 1 51 26 50 1 @SUBSTRUCTURE 1 noname 1