@MOLECULE 50358497 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.2218 -1.7915 -1.4251 Cl 1 noname -0.0622 2 C1 0.7083 -0.2071 -1.1104 C.2 1 noname 0.0353 3 C2 1.5348 0.1375 -0.0006 C.2 1 noname 0.0818 4 C3 0.3252 0.8927 -1.9333 C.2 1 noname 0.0513 5 N1 1.9185 1.4350 0.2360 N.2 1 noname -0.1823 6 N2 1.9473 -0.8281 0.8319 N.3 1 noname 0.0210 7 N3 0.7335 2.1748 -1.6575 N.2 1 noname -0.2076 8 C4 1.5345 2.4841 -0.5759 C.2 1 noname 0.1207 9 C5 1.5045 -0.5697 2.0700 C.2 1 noname 0.0088 10 O1 1.9238 3.7520 -0.3241 O.3 1 noname -0.1541 11 C6 1.8084 -1.4378 3.1121 C.2 1 noname -0.0126 12 C7 0.7412 0.5665 2.3121 C.2 1 noname -0.0440 13 C8 1.0170 4.3504 0.4773 C.2 1 noname -0.0057 14 C9 2.5717 -2.5740 2.8700 C.2 1 noname 0.0099 15 C10 1.3491 -1.1698 4.3964 C.2 1 noname -0.0207 16 C11 0.2819 0.8345 3.5963 C.2 1 noname -0.0463 17 C12 1.2042 5.6689 0.8753 C.2 1 noname -0.0081 18 C13 -0.1039 3.6479 0.9043 C.2 1 noname -0.0081 19 O2 2.8451 -3.3547 3.8072 O.2 1 noname -0.2965 20 N4 3.0145 -2.8324 1.6320 N.3 1 noname -0.0872 21 C14 0.5858 -0.0336 4.6385 C.2 1 noname -0.0687 22 C15 0.2705 6.2851 1.7004 C.2 1 noname -0.0174 23 C16 -1.0376 4.2641 1.7293 C.2 1 noname -0.0174 24 C17 -0.8504 5.5826 2.1274 C.2 1 noname -0.0021 25 O3 -1.7572 6.1810 2.9288 O.3 1 noname -0.2786 26 C18 -1.4009 5.9698 4.2870 C.3 1 noname 0.0423 27 H1 -0.3061 0.7474 -2.8099 H 1 noname 0.0858 28 H2 2.5055 -1.6271 0.5672 H 1 noname 0.1358 29 H3 0.5028 1.2472 1.4949 H 1 noname 0.0639 30 H4 1.5875 -1.8506 5.2136 H 1 noname 0.0631 31 H5 -0.3167 1.7255 3.7862 H 1 noname 0.0623 32 H6 2.0831 6.2198 0.5405 H 1 noname 0.0651 33 H7 -0.2507 2.6140 0.5921 H 1 noname 0.0651 34 H8 2.3578 -2.9298 0.8708 H 1 noname 0.1274 35 H9 4.0050 -2.9298 1.4599 H 1 noname 0.1274 36 H10 0.2256 0.1766 5.6455 H 1 noname 0.0622 37 H11 0.4173 7.3190 2.0126 H 1 noname 0.0651 38 H12 -1.9165 3.7132 2.0642 H 1 noname 0.0651 39 H13 -1.3485 4.8996 4.4867 H 1 noname 0.0535 40 H14 -0.4295 6.4239 4.4827 H 1 noname 0.0535 41 H15 -2.1512 6.4239 4.9343 H 1 noname 0.0535 @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 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 21 1 23 17 22 1 24 18 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 25 26 1 29 4 27 1 30 6 28 1 31 12 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @SUBSTRUCTURE 1 noname 1