@MOLECULE 172231 54 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3279 4.2241 0.3966 Cl 1 noname -0.0720 2 C1 1.3047 2.5534 0.1149 C.2 1 noname 0.0298 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 0.0241 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 -0.0196 8 O1 4.3579 0.4696 -0.4064 O.2 1 noname -0.2932 9 N1 4.5877 2.7246 -0.0372 N.3 1 noname -0.0670 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 0.0293 12 C9 4.2809 4.0782 0.2090 C.3 1 noname -0.0053 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 0.0595 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 O2 7.8533 2.2197 -1.5717 O.3 1 noname -0.3832 18 C14 -2.7494 -0.5628 -0.1876 C.1 1 noname -0.0200 19 C15 -2.4542 -2.8432 -0.5913 C.2 1 noname 0.0200 20 C16 -0.2494 -3.7878 -0.8738 C.2 1 noname -0.0099 21 C17 8.2564 1.7527 -2.8507 C.3 1 noname 0.0356 22 C18 -3.4351 0.3946 0.0081 C.1 1 noname -0.0287 23 N2 -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 -4.1384 1.4474 0.2144 C.2 1 noname -0.0258 26 C21 -4.5595 2.2160 -0.9019 C.2 1 noname 0.0129 27 C22 -4.4429 1.8218 1.5535 C.2 1 noname -0.0244 28 N3 -5.3063 3.3258 -0.6174 N.2 1 noname -0.2633 29 C23 -5.2156 2.9777 1.8158 C.2 1 noname -0.0315 30 C24 -5.6431 3.6929 0.6664 C.2 1 noname 0.0172 31 N4 -6.4305 4.7588 0.8353 N.3 1 noname -0.1209 32 H1 -0.7720 3.2210 0.3424 H 1 noname 0.0638 33 H2 2.3379 -0.6824 -0.4903 H 1 noname 0.0637 34 H3 -1.5922 0.9932 0.0103 H 1 noname 0.0629 35 H4 6.2969 3.7692 -0.0279 H 1 noname 0.0459 36 H5 6.3321 1.9996 0.6293 H 1 noname 0.0459 37 H6 4.2415 4.2520 1.2844 H 1 noname 0.0399 38 H7 5.0499 4.7113 -0.2334 H 1 noname 0.0399 39 H8 3.3140 4.3179 -0.2334 H 1 noname 0.0399 40 H9 6.1388 1.1753 -1.5801 H 1 noname 0.0579 41 H10 6.1036 2.9448 -2.2373 H 1 noname 0.0579 42 H11 1.4279 -2.4519 -0.7399 H 1 noname 0.0645 43 H12 0.3354 -4.6888 -1.0591 H 1 noname 0.0839 44 H13 8.2579 0.6627 -2.8557 H 1 noname 0.0529 45 H14 7.5615 2.1185 -3.6067 H 1 noname 0.0529 46 H15 9.2591 2.1185 -3.0716 H 1 noname 0.0529 47 H16 -4.2226 -3.3204 0.4515 H 1 noname 0.0296 48 H17 -4.4667 -2.4644 -1.0899 H 1 noname 0.0296 49 H18 -4.0031 -4.1829 -1.0899 H 1 noname 0.0296 50 H19 -4.3192 1.9644 -1.9349 H 1 noname 0.0853 51 H20 -4.0812 1.2178 2.3857 H 1 noname 0.0637 52 H21 -5.4633 3.2940 2.8291 H 1 noname 0.0656 53 H22 -6.0246 5.6815 0.8992 H 1 noname 0.1257 54 H23 -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 22 25 1 27 25 26 2 28 25 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 4 32 1 35 6 33 1 36 7 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 14 41 1 44 16 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 26 50 1 53 27 51 1 54 29 52 1 55 31 53 1 56 31 54 1 @SUBSTRUCTURE 1 noname 1