@MOLECULE DB03202 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 -4.3366 -3.5398 -4.3922 S 1 noname -0.0381 2 O1 -3.1234 -3.8883 -3.4254 O.2 1 noname -0.1904 3 O2 -5.5686 -4.4883 -4.0597 O.2 1 noname -0.1904 4 N1 -3.8630 -3.7736 -5.9971 N.3 1 noname 0.1024 5 C1 -4.8200 -1.8225 -4.1534 C.3 1 noname 0.0605 6 C2 -2.7029 -3.2985 -6.5101 C.2 1 noname 0.0474 7 C3 -2.2462 -1.9557 -6.5549 C.2 1 noname 0.0694 8 C4 -1.8716 -4.2773 -7.0481 C.2 1 noname 0.0547 9 O3 -3.1365 -1.1394 -6.1698 O.2 1 noname -0.2805 10 N2 -0.9637 -1.6032 -7.0166 N.3 1 noname 0.0567 11 N3 -0.6665 -3.9010 -7.4963 N.2 1 noname -0.2220 12 C5 -0.1151 -2.6471 -7.4949 C.2 1 noname -0.0206 13 C6 -0.7648 -0.1558 -6.8983 C.3 1 noname 0.0865 14 C7 1.2691 -2.6982 -7.9963 C.2 1 noname -0.0578 15 C8 0.3656 0.8258 -7.1974 C.2 1 noname 0.0478 16 C9 2.0667 -1.5246 -8.1286 C.2 1 noname -0.0344 17 C10 1.8795 -3.9660 -8.3721 C.2 1 noname -0.0344 18 O4 0.8501 1.5202 -6.2779 O.2 1 noname -0.2909 19 N4 0.8383 0.9430 -8.4458 N.3 1 noname -0.0678 20 C11 3.3979 -1.5457 -8.6172 C.2 1 noname -0.0605 21 C12 3.2037 -4.0563 -8.8673 C.2 1 noname -0.0605 22 C13 1.8823 1.8496 -8.7221 C.3 1 noname 0.0845 23 C14 3.9202 -2.8193 -8.9776 C.2 1 noname -0.0267 24 C15 1.4352 3.2676 -8.3615 C.2 1 noname 0.2197 25 C16 2.2150 1.7905 -10.1425 C.3 1 noname -0.0237 26 N5 5.1673 -2.8546 -9.4502 N.3 1 noname -0.1543 27 O5 2.0648 3.9221 -7.5026 O.2 1 noname -0.2542 28 C17 0.2731 3.8564 -9.0207 C.3 1 noname 0.4513 29 C18 3.3478 2.7742 -10.4423 C.3 1 noname -0.0608 30 C19 2.6621 0.3724 -10.5030 C.3 1 noname -0.0608 31 F1 -0.6755 4.1689 -8.0815 F 1 noname -0.1633 32 F2 0.6520 4.9949 -9.6839 F 1 noname -0.1633 33 F3 -0.2484 2.9583 -9.9157 F 1 noname -0.1633 34 H1 -4.3340 -4.2601 -6.7465 H 1 noname 0.1504 35 H2 -4.8806 -1.6071 -3.0866 H 1 noname 0.0440 36 H3 -4.0794 -1.1690 -4.6145 H 1 noname 0.0440 37 H4 -5.7927 -1.6513 -4.6145 H 1 noname 0.0440 38 H5 -2.1608 -5.3259 -7.1175 H 1 noname 0.0859 39 H6 -1.5508 0.1878 -7.5708 H 1 noname 0.0537 40 H7 -0.8838 -0.0469 -5.8203 H 1 noname 0.0537 41 H8 1.6379 -0.5643 -7.8423 H 1 noname 0.0630 42 H9 1.3165 -4.8946 -8.2779 H 1 noname 0.0630 43 H10 0.4191 0.3638 -9.1591 H 1 noname 0.1318 44 H11 3.9871 -0.6334 -8.7106 H 1 noname 0.0639 45 H12 3.6424 -5.0146 -9.1453 H 1 noname 0.0639 46 H13 2.7414 1.5140 -8.1411 H 1 noname 0.0557 47 H14 1.3134 2.0618 -10.6918 H 1 noname 0.0317 48 H15 5.6146 -3.7422 -9.6291 H 1 noname 0.1242 49 H16 5.6641 -1.9936 -9.6291 H 1 noname 0.1242 50 H17 3.7689 3.1398 -9.5057 H 1 noname 0.0234 51 H18 4.1243 2.2698 -11.0173 H 1 noname 0.0234 52 H19 2.9573 3.6138 -11.0173 H 1 noname 0.0234 53 H20 2.8412 -0.1953 -9.5899 H 1 noname 0.0234 54 H21 1.8831 -0.1165 -11.0880 H 1 noname 0.0234 55 H22 3.5807 0.4188 -11.0880 H 1 noname 0.0234 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 11 1 11 10 12 1 12 10 13 1 13 11 12 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 2 22 22 19 1 23 20 23 2 24 21 23 1 25 22 24 1 26 22 25 1 27 23 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 30 1 32 28 31 1 33 28 32 1 34 28 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 5 37 1 39 8 38 1 40 13 39 1 41 13 40 1 42 16 41 1 43 17 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 29 50 1 52 29 51 1 53 29 52 1 54 30 53 1 55 30 54 1 56 30 55 1 @SUBSTRUCTURE 1 noname 1