@MOLECULE DB02025 49 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1812 -3.1670 -3.4732 S.3 1 noname -0.1771 2 C1 0.4417 -1.8365 -2.4332 C.3 1 noname 0.0146 3 C2 0.4864 -2.2847 -1.0444 C.3 1 noname 0.0965 4 N1 0.9744 -1.2425 -0.2296 N.3 1 noname -0.0715 5 C3 1.4118 -3.4977 -0.9295 C.2 1 noname 0.0501 6 C4 0.3198 -0.0747 -0.1720 C.2 1 noname 0.0407 7 O1 0.9647 -4.5875 -0.5113 O.2 1 noname -0.2897 8 N2 2.7016 -3.3918 -1.2772 N.3 1 noname -0.0652 9 O2 -0.9194 -0.0442 -0.3332 O.2 1 noname -0.2961 10 C5 1.0539 1.1621 0.0791 C.3 1 noname 0.0213 11 C6 3.5544 -4.5097 -1.1713 C.3 1 noname 0.1022 12 C7 1.4993 1.7700 -1.2524 C.3 1 noname -0.0430 13 C8 3.0249 -5.6406 -2.0554 C.2 1 noname 0.1441 14 C9 4.8979 -4.1398 -1.6068 C.3 1 noname -0.0216 15 C10 2.2687 3.0661 -0.9893 C.3 1 noname -0.0279 16 O3 2.7114 -6.7379 -1.5455 O.2 1 noname -0.2493 17 O4 2.8964 -5.4533 -3.3861 O.3 1 noname -0.2138 18 C11 5.4274 -3.0089 -0.7227 C.3 1 noname -0.0607 19 C12 5.8233 -5.3528 -1.4919 C.3 1 noname -0.0607 20 C13 2.7141 3.6741 -2.3208 C.3 1 noname 0.0913 21 N3 3.4493 4.9125 -2.0694 N.3 1 noname -0.3194 22 C14 1.5410 3.9624 -3.1408 C.2 1 noname 0.1437 23 O5 1.4107 3.4183 -4.2586 O.2 1 noname -0.2496 24 O6 0.5970 4.8166 -2.6918 O.3 1 noname -0.2140 25 H1 -0.6383 -4.1435 -2.7118 H 1 noname 0.1022 26 H2 1.4889 -1.6388 -2.6621 H 1 noname 0.0399 27 H3 -0.2743 -1.0152 -2.4040 H 1 noname 0.0399 28 H4 -0.5284 -2.4904 -0.7039 H 1 noname 0.0575 29 H5 1.8128 -1.3347 0.3259 H 1 noname 0.1318 30 H6 3.0222 -2.4937 -1.6100 H 1 noname 0.1319 31 H7 0.3385 1.8488 0.5316 H 1 noname 0.0361 32 H8 1.9516 0.8722 0.6253 H 1 noname 0.0361 33 H9 3.5831 -4.7742 -0.1143 H 1 noname 0.0580 34 H10 2.2059 1.0695 -1.6975 H 1 noname 0.0272 35 H11 0.5929 2.0461 -1.7912 H 1 noname 0.0272 36 H12 4.8175 -3.8131 -2.6436 H 1 noname 0.0318 37 H13 1.5621 3.7666 -0.5442 H 1 noname 0.0288 38 H14 3.1752 2.7901 -0.4506 H 1 noname 0.0288 39 H15 2.8539 -6.3053 -3.8265 H 1 noname 0.2213 40 H16 5.3013 -3.2781 0.3259 H 1 noname 0.0234 41 H17 6.4850 -2.8488 -0.9322 H 1 noname 0.0234 42 H18 4.8730 -2.0941 -0.9322 H 1 noname 0.0234 43 H19 5.9963 -5.5795 -0.4399 H 1 noname 0.0234 44 H20 5.3589 -6.2113 -1.9770 H 1 noname 0.0234 45 H21 6.7740 -5.1317 -1.9770 H 1 noname 0.0234 46 H22 3.3622 2.9999 -2.8807 H 1 noname 0.0571 47 H23 4.4553 4.8938 -1.9826 H 1 noname 0.1191 48 H24 2.9510 5.7868 -1.9826 H 1 noname 0.1191 49 H25 0.5964 4.8171 -1.7318 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 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 11 8 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 2 16 13 17 1 17 14 18 1 18 14 19 1 19 15 20 1 20 20 21 1 21 20 22 1 22 22 23 2 23 22 24 1 24 1 25 1 25 2 26 1 26 2 27 1 27 3 28 1 28 4 29 1 29 8 30 1 30 10 31 1 31 10 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 17 39 1 39 18 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 24 49 1 @SUBSTRUCTURE 1 noname 1