@MOLECULE 50401265 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4872 -8.1118 -1.0460 Cl 1 noname -0.0426 2 C1 2.6501 -6.8947 -0.9366 C.2 1 noname 0.0285 3 N1 3.7773 -6.9454 -1.7087 N.2 1 noname -0.2247 4 C2 2.4684 -5.8102 -0.0439 C.2 1 noname 0.0389 5 C3 4.7598 -5.9792 -1.6522 C.2 1 noname -0.0075 6 N2 1.3226 -5.6301 0.6298 N.3 1 noname 0.0964 7 C4 3.4859 -4.8381 0.0411 C.2 1 noname -0.0129 8 C5 4.6526 -4.8736 -0.7520 C.2 1 noname 0.0059 9 S1 0.1296 -4.7150 -0.1770 S 1 noname -0.1208 10 N3 5.6625 -3.9601 -0.7398 N.3 1 noname 0.0158 11 O1 0.6845 -3.2360 -0.4311 O.2 1 noname -0.1901 12 O2 -0.2092 -5.4030 -1.5790 O.2 1 noname -0.1901 13 N4 -1.2984 -4.5863 0.7866 N.3 1 noname 0.0189 14 C6 6.1773 -2.7876 -0.2065 C.2 1 noname 0.0624 15 C7 -1.9769 -5.9053 0.9074 C.3 1 noname 0.0410 16 C8 -0.8494 -3.8397 2.0043 C.3 1 noname 0.0410 17 N5 7.3850 -2.6718 -0.8652 N.2 1 noname -0.2485 18 C9 5.8157 -1.7559 0.7635 C.2 1 noname 0.0100 19 C10 -2.5770 -6.1295 2.3336 C.3 1 noname 0.0609 20 C11 -0.6303 -4.7678 3.2284 C.3 1 noname 0.0609 21 C12 8.2858 -1.6674 -0.6921 C.2 1 noname 0.0086 22 C13 4.6511 -1.5845 1.6030 C.2 1 noname 0.0827 23 C14 6.7841 -0.7122 0.9226 C.2 1 noname -0.0056 24 O3 -1.6814 -5.7596 3.4314 O.3 1 noname -0.3785 25 C15 8.0079 -0.6363 0.2244 C.2 1 noname -0.0421 26 N6 4.5121 -0.5087 2.4662 N.2 1 noname -0.2174 27 N7 3.6234 -2.4846 1.5852 N.2 1 noname -0.2388 28 C16 3.4202 -0.3365 3.2629 C.2 1 noname 0.0964 29 C17 2.5134 -2.3452 2.3727 C.2 1 noname 0.0686 30 N8 2.4306 -1.2697 3.1996 N.2 1 noname -0.2276 31 N9 3.3232 0.7185 4.0833 N.3 1 noname -0.0771 32 C18 1.4387 -3.3324 2.3258 C.3 1 noname 0.0696 33 H1 5.6173 -6.0889 -2.3162 H 1 noname 0.0857 34 H2 1.3515 -6.0790 1.5341 H 1 noname 0.1517 35 H3 3.3651 -4.0214 0.7527 H 1 noname 0.0658 36 H4 6.3169 -4.3027 -1.4287 H 1 noname 0.1358 37 H5 -2.8138 -5.8633 0.2103 H 1 noname 0.0469 38 H6 -1.1901 -6.6471 0.7704 H 1 noname 0.0469 39 H7 0.1249 -3.4243 1.7466 H 1 noname 0.0469 40 H8 -1.6754 -3.1752 2.2578 H 1 noname 0.0469 41 H9 -3.4235 -5.4500 2.4329 H 1 noname 0.0580 42 H10 -2.7231 -7.2031 2.4522 H 1 noname 0.0580 43 H11 0.2640 -5.3564 3.0232 H 1 noname 0.0580 44 H12 -0.6756 -4.1368 4.1160 H 1 noname 0.0580 45 H13 9.2075 -1.6884 -1.2735 H 1 noname 0.0839 46 H14 6.5729 0.0883 1.6316 H 1 noname 0.0631 47 H15 8.7082 0.1832 0.3861 H 1 noname 0.0639 48 H16 4.1576 1.1962 4.3925 H 1 noname 0.1273 49 H17 2.4156 1.0361 4.3925 H 1 noname 0.1273 50 H18 1.1470 -3.6004 3.3412 H 1 noname 0.0312 51 H19 0.5814 -2.9114 1.8005 H 1 noname 0.0312 52 H20 1.7855 -4.2223 1.8005 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 1 25 20 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 25 1 30 26 28 1 31 27 29 2 32 28 30 2 33 28 31 1 34 29 32 1 35 29 30 1 36 5 33 1 37 6 34 1 38 7 35 1 39 10 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 25 47 1 51 31 48 1 52 31 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1