@MOLECULE DB01523 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9177 5.0039 -4.2861 Cl 1 noname -0.0849 2 C1 4.4022 4.0770 -2.9742 C.2 1 noname -0.0124 3 C2 5.2565 3.8573 -1.9000 C.2 1 noname -0.0258 4 C3 3.1231 3.5329 -2.9674 C.2 1 noname -0.0258 5 C4 4.8318 3.0936 -0.8190 C.2 1 noname -0.0442 6 C5 2.6984 2.7692 -1.8865 C.2 1 noname -0.0442 7 C6 3.5527 2.5496 -0.8123 C.2 1 noname -0.0480 8 C7 3.1066 1.7474 0.3231 C.3 1 noname 0.0651 9 C8 1.7381 1.2945 0.0913 C.2 1 noname -0.0317 10 N1 0.6331 1.9745 0.4656 N.2 1 noname -0.2129 11 N2 1.4080 0.1388 -0.5267 N.3 1 noname -0.0301 12 C9 -0.4280 1.2371 0.0834 C.2 1 noname 0.0313 13 C10 0.0644 0.0976 -0.5840 C.2 1 noname -0.0376 14 C11 2.3003 -0.8366 -1.0171 C.3 1 noname -0.0434 15 C12 -1.8252 1.4908 0.2306 C.2 1 noname 0.0684 16 C13 -0.8054 -0.8509 -1.2093 C.2 1 noname -0.0095 17 C14 2.5892 -1.8618 0.0813 C.3 1 noname 0.0144 18 C15 -2.7045 0.5326 -0.3533 C.2 1 noname 0.0504 19 C16 -2.2035 -0.6053 -1.0768 C.2 1 noname 0.0339 20 N3 3.5144 -2.8732 -0.4272 N.3 1 noname -0.3022 21 N4 -3.9937 0.6916 -0.2287 N.2 1 noname -0.0130 22 C17 3.7905 -3.8528 0.6224 C.3 1 noname -0.0046 23 C18 4.7629 -2.2306 -0.8347 C.3 1 noname -0.0046 24 O1 -4.6954 -0.2381 -0.2026 O.2 1 noname -0.1445 25 O2 -4.4816 1.8550 -0.1362 O.3 1 noname -0.1445 26 C19 2.4840 -4.5252 1.0488 C.3 1 noname -0.0524 27 C20 5.7311 -3.2890 -1.3668 C.3 1 noname -0.0524 28 H1 6.2596 4.2839 -1.9052 H 1 noname 0.0638 29 H2 2.4531 3.7052 -3.8098 H 1 noname 0.0638 30 H3 5.5018 2.9214 0.0234 H 1 noname 0.0626 31 H4 1.6953 2.3426 -1.8812 H 1 noname 0.0626 32 H5 3.7336 0.8561 0.3444 H 1 noname 0.0395 33 H6 3.0759 2.4129 1.1859 H 1 noname 0.0395 34 H7 1.7632 -1.3413 -1.8201 H 1 noname 0.0486 35 H8 3.2243 -0.3000 -1.2325 H 1 noname 0.0486 36 H9 -2.1997 2.3673 0.7594 H 1 noname 0.0670 37 H10 -0.4240 -1.7130 -1.7564 H 1 noname 0.0644 38 H11 3.1191 -1.3455 0.8818 H 1 noname 0.0447 39 H12 1.6580 -2.3868 0.2942 H 1 noname 0.0447 40 H13 -2.9037 -1.3018 -1.5379 H 1 noname 0.0647 41 H14 4.4184 -4.6161 0.1629 H 1 noname 0.0427 42 H15 4.1606 -3.2832 1.4748 H 1 noname 0.0427 43 H16 4.5051 -1.5735 -1.6653 H 1 noname 0.0427 44 H17 5.1973 -1.8150 0.0745 H 1 noname 0.0427 45 H18 2.4284 -4.5538 2.1370 H 1 noname 0.0243 46 H19 1.6391 -3.9591 0.6566 H 1 noname 0.0243 47 H20 2.4537 -5.5417 0.6566 H 1 noname 0.0243 48 H21 6.2023 -3.8041 -0.5297 H 1 noname 0.0243 49 H22 5.1838 -4.0092 -1.9749 H 1 noname 0.0243 50 H23 6.4971 -2.8078 -1.9749 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 2 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 21 24 2 27 21 25 1 28 22 26 1 29 23 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 19 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1