@MOLECULE DB07235 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.7982 0.3081 1.3498 Cl 1 noname -0.0807 2 C1 6.3832 1.5756 2.3829 C.2 1 noname 0.0023 3 C2 6.2050 2.8568 1.8742 C.2 1 noname -0.0169 4 C3 6.2193 1.3387 3.7427 C.2 1 noname 0.0072 5 C4 5.8630 3.9012 2.7253 C.2 1 noname -0.0360 6 C5 6.3771 3.1057 0.4459 C.3 1 noname -0.0092 7 C6 5.8773 2.3830 4.5938 C.2 1 noname -0.0023 8 C7 5.6992 3.6643 4.0852 C.2 1 noname -0.0229 9 C8 5.0706 3.6462 -0.1387 C.3 1 noname 0.0307 10 Cl2 5.6785 2.0955 6.2442 Cl 1 noname -0.0826 11 N1 4.0429 2.7000 0.0531 N.3 1 noname -0.0689 12 C9 5.2509 3.9069 -1.6355 C.3 1 noname 0.0086 13 C10 2.8026 2.9605 -0.3819 C.2 1 noname 0.0363 14 N2 6.3165 4.8880 -1.8343 N.3 1 noname -0.3289 15 O1 2.5565 4.0424 -0.9576 O.2 1 noname -0.2893 16 C11 1.7895 2.0278 -0.1928 C.2 1 noname 0.0613 17 S1 1.8796 0.2820 -0.1053 S.3 1 noname -0.1656 18 C12 0.4172 2.2238 -0.0201 C.2 1 noname 0.0176 19 C13 0.1891 -0.1405 0.1455 C.2 1 noname 0.0550 20 C14 -0.4268 1.1110 0.1566 C.2 1 noname 0.0072 21 C15 -0.3796 -1.4203 0.2948 C.2 1 noname 0.0333 22 N3 -1.7537 -1.5477 0.4862 N.2 1 noname -0.2196 23 C16 0.4737 -2.5701 0.2460 C.2 1 noname -0.0140 24 C17 -2.3518 -2.7746 0.6364 C.2 1 noname 0.0880 25 C18 -0.1679 -3.8265 0.4037 C.2 1 noname 0.0137 26 N4 -1.5323 -3.8816 0.5898 N.2 1 noname -0.2350 27 N5 -3.6741 -2.8905 0.8203 N.3 1 noname -0.0719 28 C19 -3.9615 -2.8560 2.2003 C.3 1 noname -0.0086 29 H1 6.3590 0.3339 4.1416 H 1 noname 0.0653 30 H2 5.7233 4.9059 2.3265 H 1 noname 0.0626 31 H3 7.1245 3.8951 0.3671 H 1 noname 0.0333 32 H4 6.5628 2.1321 -0.0078 H 1 noname 0.0333 33 H5 5.4310 4.4832 4.7526 H 1 noname 0.0638 34 H6 4.7356 4.5404 0.3868 H 1 noname 0.0486 35 H7 4.1990 1.8144 0.5130 H 1 noname 0.1317 36 H8 5.6059 2.9820 -2.0899 H 1 noname 0.0441 37 H9 4.3377 4.3776 -1.9996 H 1 noname 0.0441 38 H10 7.2770 4.5834 -1.9030 H 1 noname 0.1184 39 H11 6.0920 5.8704 -1.9030 H 1 noname 0.1184 40 H12 0.0093 3.2346 -0.0231 H 1 noname 0.0639 41 H13 -1.5031 1.2134 0.2950 H 1 noname 0.0638 42 H14 1.5508 -2.4933 0.0972 H 1 noname 0.0662 43 H15 0.3940 -4.7602 0.3817 H 1 noname 0.0841 44 H16 -4.3319 -2.9860 0.0599 H 1 noname 0.1308 45 H17 -4.0407 -3.8745 2.5805 H 1 noname 0.0396 46 H18 -3.1617 -2.3335 2.7251 H 1 noname 0.0396 47 H19 -4.9043 -2.3335 2.3621 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 16 17 1 18 16 18 2 19 17 19 1 20 18 20 1 21 19 21 1 22 19 20 2 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 26 1 30 27 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 14 39 1 42 18 40 1 43 20 41 1 44 23 42 1 45 25 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1