@MOLECULE 172235 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3279 4.2241 0.3966 Cl 1 noname -0.0721 2 C1 1.3047 2.5534 0.1149 C.2 1 noname 0.0297 3 C2 2.2971 1.4820 -0.1213 C.2 1 noname 0.0240 4 C3 -0.0800 2.3978 0.1649 C.2 1 noname -0.0100 5 C4 3.7739 1.5789 -0.1863 C.2 1 noname 0.0236 6 C5 1.6865 0.1726 -0.3094 C.2 1 noname 0.0068 7 C6 -0.5087 1.1051 -0.0304 C.2 1 noname -0.0197 8 O1 4.3579 0.4696 -0.4064 O.2 1 noname -0.2933 9 N1 4.5877 2.7246 -0.0372 N.3 1 noname -0.0686 10 C7 0.2584 -0.0642 -0.2705 C.2 1 noname -0.0232 11 C8 6.0011 2.7237 -0.1153 C.3 1 noname 0.0070 12 C9 4.2809 4.0782 0.2090 C.3 1 noname -0.0054 13 C10 -0.4510 -1.3536 -0.4492 C.2 1 noname -0.0059 14 C11 6.4355 2.2205 -1.4934 C.3 1 noname -0.0271 15 C12 -1.8988 -1.5399 -0.4001 C.2 1 noname 0.0112 16 C13 0.3414 -2.5245 -0.6920 C.2 1 noname -0.0229 17 C14 7.9631 2.2196 -1.5778 C.3 1 noname -0.0012 18 C15 -2.7494 -0.5628 -0.1876 C.1 1 noname -0.0200 19 C16 -2.4542 -2.8432 -0.5913 C.2 1 noname 0.0200 20 C17 -0.2494 -3.7878 -0.8738 C.2 1 noname -0.0099 21 N2 8.3781 1.7388 -2.8946 N.3 1 noname -0.3092 22 C18 -3.4351 0.3946 0.0081 C.1 1 noname -0.0287 23 N3 -1.6020 -3.8773 -0.8142 N.2 1 noname -0.2616 24 C19 -3.8800 -3.2279 -0.5791 C.3 1 noname 0.0381 25 C20 9.8379 1.7379 -2.9753 C.3 1 noname -0.0136 26 C21 7.8780 0.3800 -3.0972 C.3 1 noname -0.0136 27 C22 -4.1384 1.4474 0.2144 C.2 1 noname -0.0258 28 C23 -4.5595 2.2160 -0.9019 C.2 1 noname 0.0129 29 C24 -4.4429 1.8218 1.5535 C.2 1 noname -0.0244 30 N4 -5.3063 3.3258 -0.6174 N.2 1 noname -0.2633 31 C25 -5.2156 2.9777 1.8158 C.2 1 noname -0.0315 32 C26 -5.6431 3.6929 0.6664 C.2 1 noname 0.0172 33 N5 -6.4305 4.7588 0.8353 N.3 1 noname -0.1209 34 H1 -0.7720 3.2210 0.3424 H 1 noname 0.0638 35 H2 2.3379 -0.6824 -0.4903 H 1 noname 0.0637 36 H3 -1.5922 0.9932 0.0103 H 1 noname 0.0629 37 H4 6.2969 3.7692 -0.0279 H 1 noname 0.0436 38 H5 6.3321 1.9996 0.6293 H 1 noname 0.0436 39 H6 4.2415 4.2520 1.2844 H 1 noname 0.0399 40 H7 5.0499 4.7113 -0.2334 H 1 noname 0.0399 41 H8 3.3140 4.3179 -0.2334 H 1 noname 0.0399 42 H9 6.1158 1.1809 -1.5639 H 1 noname 0.0293 43 H10 6.0806 2.9504 -2.2210 H 1 noname 0.0293 44 H11 1.4279 -2.4519 -0.7399 H 1 noname 0.0645 45 H12 8.2964 3.2557 -1.5177 H 1 noname 0.0430 46 H13 8.3316 1.4861 -0.8606 H 1 noname 0.0430 47 H14 0.3354 -4.6888 -1.0591 H 1 noname 0.0839 48 H15 -4.2226 -3.3204 0.4515 H 1 noname 0.0296 49 H16 -4.4667 -2.4644 -1.0899 H 1 noname 0.0296 50 H17 -4.0031 -4.1829 -1.0899 H 1 noname 0.0296 51 H18 10.2574 1.7377 -1.9693 H 1 noname 0.0394 52 H19 10.1718 0.8477 -3.5084 H 1 noname 0.0394 53 H20 10.1729 2.6277 -3.5084 H 1 noname 0.0394 54 H21 7.7045 -0.0913 -2.1298 H 1 noname 0.0394 55 H22 6.9431 0.4166 -3.6564 H 1 noname 0.0394 56 H23 8.6135 -0.1982 -3.6564 H 1 noname 0.0394 57 H24 -4.3192 1.9644 -1.9349 H 1 noname 0.0853 58 H25 -4.0812 1.2178 2.3857 H 1 noname 0.0637 59 H26 -5.4633 3.2940 2.8291 H 1 noname 0.0656 60 H27 -6.0246 5.6815 0.8992 H 1 noname 0.1257 61 H28 -7.4317 4.6420 0.8992 H 1 noname 0.1257 @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 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 3 23 19 23 2 24 19 24 1 25 20 23 1 26 21 25 1 27 21 26 1 28 22 27 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 31 2 33 30 32 2 34 31 32 1 35 32 33 1 36 4 34 1 37 6 35 1 38 7 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 14 42 1 45 14 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 20 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 28 57 1 60 29 58 1 61 31 59 1 62 33 60 1 63 33 61 1 @SUBSTRUCTURE 1 noname 1