@MOLECULE DB01190 60 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9402 -3.6282 -1.1059 Cl 1 noname -0.1207 2 C1 -0.7680 -2.9385 -2.7127 C.3 1 noname 0.0559 3 C2 -0.6843 -1.3972 -2.6061 C.3 1 noname 0.0975 4 C3 -1.9773 -3.3258 -3.5662 C.3 1 noname -0.0466 5 N1 0.4020 -1.1154 -1.8414 N.2 1 noname -0.2199 6 C4 -0.6399 -0.5846 -3.9347 C.3 1 noname 0.1115 7 C5 0.2268 -0.6446 -0.6738 C.2 1 noname 0.0285 8 O1 0.5487 -0.9994 -4.6709 O.3 1 noname -0.3563 9 C6 -2.0050 -0.6302 -4.7276 C.3 1 noname 0.1110 10 O2 -0.9909 -0.4175 -0.2176 O.3 1 noname -0.2605 11 C7 1.3609 -0.3676 0.1304 C.3 1 noname 0.0742 12 C8 0.5893 -0.8413 -6.1126 C.3 1 noname 0.1318 13 O3 -3.1609 -0.9310 -3.9465 O.3 1 noname -0.3874 14 C9 -1.9237 -1.6073 -5.9370 C.3 1 noname 0.1118 15 N2 0.9256 0.2202 1.3906 N.3 1 noname -0.2957 16 C10 2.1331 -1.6250 0.5581 C.3 1 noname -0.0257 17 S1 0.8076 0.9328 -6.5540 S.3 1 noname -0.1312 18 C11 -0.6544 -1.4940 -6.8101 C.3 1 noname 0.1181 19 O4 -2.0342 -2.9697 -5.5416 O.3 1 noname -0.3874 20 C12 2.2019 0.1917 2.1324 C.3 1 noname 0.0016 21 C13 0.5224 1.6078 1.1676 C.3 1 noname -0.0126 22 C14 2.9145 -1.1245 1.7726 C.3 1 noname -0.0266 23 C15 2.3530 1.5927 -5.8270 C.3 1 noname -0.0157 24 O5 -1.0298 -0.8158 -8.0042 O.3 1 noname -0.3866 25 C16 4.3584 -0.8273 1.3631 C.3 1 noname -0.0494 26 C17 5.1405 -0.3262 2.5788 C.3 1 noname -0.0558 27 C18 6.5844 -0.0290 2.1693 C.3 1 noname -0.0654 28 H1 0.1028 -3.2501 -3.2895 H 1 noname 0.0492 29 H2 -1.5481 -1.0285 -2.0530 H 1 noname 0.0595 30 H3 -2.8104 -3.5926 -2.9160 H 1 noname 0.0246 31 H4 -2.2629 -2.4828 -4.1953 H 1 noname 0.0246 32 H5 -1.7200 -4.1779 -4.1953 H 1 noname 0.0246 33 H6 -0.4557 0.4767 -3.7674 H 1 noname 0.0655 34 H7 -2.2454 0.3892 -5.0294 H 1 noname 0.0657 35 H8 -0.9786 -0.4198 0.7423 H 1 noname 0.2196 36 H9 1.9324 0.3107 -0.5032 H 1 noname 0.0556 37 H10 1.3806 -1.5564 -6.3375 H 1 noname 0.0750 38 H11 -2.9407 -0.8737 -3.0138 H 1 noname 0.2106 39 H12 -2.8064 -1.3844 -6.5363 H 1 noname 0.0657 40 H13 1.4146 -2.3707 0.8983 H 1 noname 0.0290 41 H14 2.8465 -1.8742 -0.2275 H 1 noname 0.0290 42 H15 -0.3271 -2.4873 -7.1173 H 1 noname 0.0665 43 H16 -2.0387 -3.0254 -4.5832 H 1 noname 0.2106 44 H17 2.8033 1.0146 1.7462 H 1 noname 0.0433 45 H18 1.9444 0.1547 3.1909 H 1 noname 0.0433 46 H19 0.3785 2.1031 2.1279 H 1 noname 0.0394 47 H20 1.2988 2.1256 0.6044 H 1 noname 0.0394 48 H21 -0.4105 1.6290 0.6044 H 1 noname 0.0394 49 H22 2.9469 -1.8444 2.5905 H 1 noname 0.0316 50 H23 2.2844 1.5634 -4.7396 H 1 noname 0.0344 51 H24 3.1968 0.9853 -6.1543 H 1 noname 0.0344 52 H25 2.4979 2.6223 -6.1543 H 1 noname 0.0344 53 H26 -1.2435 -1.4591 -8.6839 H 1 noname 0.2107 54 H27 4.8049 -1.7780 1.0716 H 1 noname 0.0270 55 H28 4.3202 -0.0023 0.6517 H 1 noname 0.0270 56 H29 4.6941 0.6245 2.8703 H 1 noname 0.0264 57 H30 5.1787 -1.1512 3.2902 H 1 noname 0.0264 58 H31 7.1967 0.0971 3.0622 H 1 noname 0.0230 59 H32 6.9720 -0.8579 1.5769 H 1 noname 0.0230 60 H33 6.6131 0.8855 1.5769 H 1 noname 0.0230 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 2 7 6 8 1 8 6 9 1 9 7 10 1 10 11 7 1 11 8 12 1 12 9 13 1 13 9 14 1 14 11 15 1 15 11 16 1 16 12 17 1 17 12 18 1 18 14 19 1 19 14 18 1 20 15 20 1 21 15 21 1 22 16 22 1 23 17 23 1 24 18 24 1 25 20 22 1 26 22 25 1 27 25 26 1 28 26 27 1 29 2 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 4 32 1 34 6 33 1 35 9 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 16 40 1 42 16 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 27 58 1 60 27 59 1 61 27 60 1 @SUBSTRUCTURE 1 noname 1