@MOLECULE DB07216 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.6384 1.2005 3.9112 Cl 1 noname -0.0842 2 C1 0.0505 1.1686 2.3716 C.2 1 noname -0.0085 3 C2 -0.0015 -0.0254 1.6012 C.2 1 noname -0.0121 4 C3 0.6773 2.3347 1.8567 C.2 1 noname -0.0276 5 C4 0.5928 -0.0637 0.2873 C.2 1 noname -0.0195 6 C5 1.2718 2.3242 0.5685 C.2 1 noname -0.0399 7 C6 0.4797 -1.2966 -0.4308 C.2 1 noname -0.0924 8 C7 1.2470 1.1325 -0.2296 C.2 1 noname -0.0333 9 N1 0.5282 -2.5214 0.1510 N.3 1 noname -0.1430 10 C8 0.2995 -1.3813 -1.7649 C.2 1 noname -0.0260 11 C9 1.8959 1.1187 -1.6006 C.3 1 noname 0.0721 12 C10 1.6972 -2.8880 0.9381 C.3 1 noname 0.0157 13 C11 -0.4782 -3.5528 -0.0893 C.3 1 noname 0.0157 14 C12 0.2005 -0.4246 -2.7012 C.2 1 noname -0.0102 15 C13 0.8585 0.8440 -2.6620 C.2 1 noname 0.0141 16 C14 3.0423 2.1109 -2.0608 C.3 1 noname -0.0263 17 C15 2.1546 -4.3839 0.8129 C.3 1 noname 0.0084 18 C16 0.2075 -4.7132 -0.8835 C.3 1 noname 0.0084 19 C17 -0.6294 -0.7728 -3.7871 C.2 1 noname -0.0323 20 N2 0.6025 1.7081 -3.7062 N.2 1 noname -0.2529 21 C18 4.1469 2.3415 -0.9695 C.3 1 noname -0.0352 22 C19 3.5996 1.7455 -3.4936 C.3 1 noname -0.0352 23 N3 1.5375 -5.1290 -0.3323 N.3 1 noname -0.3141 24 C20 -0.8315 0.1345 -4.8502 C.2 1 noname -0.0308 25 C21 -0.1972 1.3997 -4.7885 C.2 1 noname -0.0056 26 C22 5.5697 2.6506 -1.5232 C.3 1 noname 0.0164 27 C23 4.9796 1.0382 -3.4826 C.3 1 noname 0.0164 28 N4 5.9974 1.7648 -2.6582 N.3 1 noname 0.0093 29 S1 7.1925 0.6439 -2.0969 S 1 noname -0.0620 30 O1 7.9297 -0.0131 -3.3431 O.2 1 noname -0.1933 31 O2 6.4896 -0.4938 -1.2367 O.2 1 noname -0.1933 32 C24 8.3957 1.5106 -1.0765 C.3 1 noname 0.0604 33 H1 -0.4938 -0.9055 2.0150 H 1 noname 0.0645 34 H2 0.7022 3.2454 2.4552 H 1 noname 0.0638 35 H3 1.7470 3.2303 0.1925 H 1 noname 0.0626 36 H4 0.2204 -2.3968 -2.1530 H 1 noname 0.0646 37 H5 2.5345 0.2536 -1.4223 H 1 noname 0.0421 38 H6 2.4970 -2.2755 0.5219 H 1 noname 0.0447 39 H7 1.3770 -2.7392 1.9693 H 1 noname 0.0447 40 H8 -0.7605 -3.9315 0.8930 H 1 noname 0.0447 41 H9 -1.2291 -3.0953 -0.7335 H 1 noname 0.0447 42 H10 2.5909 3.0975 -2.1649 H 1 noname 0.0314 43 H11 3.2215 -4.3652 0.5901 H 1 noname 0.0441 44 H12 1.7930 -4.8954 1.7049 H 1 noname 0.0441 45 H13 -0.4308 -5.5892 -0.7683 H 1 noname 0.0441 46 H14 0.4247 -4.3241 -1.8782 H 1 noname 0.0441 47 H15 -1.1168 -1.7476 -3.8049 H 1 noname 0.0630 48 H16 3.8453 3.2389 -0.4294 H 1 noname 0.0283 49 H17 4.2419 1.3932 -0.4407 H 1 noname 0.0283 50 H18 2.9050 1.0166 -3.9109 H 1 noname 0.0283 51 H19 3.7657 2.6943 -4.0038 H 1 noname 0.0283 52 H20 2.0219 -5.9180 -0.7360 H 1 noname 0.1223 53 H21 -1.4617 -0.1351 -5.6977 H 1 noname 0.0638 54 H22 -0.3251 2.1400 -5.5782 H 1 noname 0.0839 55 H23 5.5238 3.6530 -1.9490 H 1 noname 0.0445 56 H24 6.2688 2.4329 -0.7159 H 1 noname 0.0445 57 H25 4.8359 0.0786 -2.9860 H 1 noname 0.0445 58 H26 5.3571 1.0718 -4.5046 H 1 noname 0.0445 59 H27 8.1659 1.3450 -0.0239 H 1 noname 0.0440 60 H28 9.3951 1.1336 -1.2938 H 1 noname 0.0440 61 H29 8.3547 2.5779 -1.2938 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 14 15 2 21 15 20 1 22 16 21 1 23 16 22 1 24 17 23 1 25 18 23 1 26 19 24 2 27 20 25 2 28 21 26 1 29 22 27 1 30 24 25 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 2 36 29 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 10 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 24 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 32 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1