@MOLECULE 59733314 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.9181 0.4892 9.5087 Cl 1 noname -0.0817 2 O1 4.6187 3.0814 1.7924 O.2 1 noname -0.2867 3 O2 6.0471 2.6499 6.9080 O.2 1 noname -0.2770 4 N1 6.4668 2.1874 0.5640 N.3 1 noname -0.0676 5 N2 3.4735 -2.6102 5.6671 N.3 1 noname -0.1307 6 N3 1.5497 -4.4471 5.1307 N.3 1 noname -0.3037 7 N4 8.0292 3.5769 2.5170 N.3 1 noname 0.0151 8 N5 5.5519 2.2652 4.6673 N.3 1 noname -0.1195 9 N6 8.6102 3.7611 3.6530 N.2 1 noname -0.2713 10 C1 5.5405 1.8635 -0.5120 C.3 1 noname 0.0144 11 C2 6.5138 1.5713 -1.6852 C.3 1 noname -0.0373 12 C3 4.4148 0.7967 -0.1908 C.3 1 noname -0.0373 13 C4 4.1994 -0.3297 -1.2579 C.3 1 noname -0.0518 14 C5 6.7725 0.0655 -1.9107 C.3 1 noname -0.0518 15 C6 5.5110 -0.8431 -1.9074 C.3 1 noname -0.0532 16 C7 3.1291 -2.7116 4.2453 C.3 1 noname 0.0159 17 C8 3.6631 -3.8288 6.4484 C.3 1 noname 0.0159 18 C9 2.2194 -3.9323 3.8989 C.3 1 noname 0.0112 19 C10 2.4320 -4.7783 6.2986 C.3 1 noname 0.0112 20 C11 5.8330 2.7981 1.7058 C.2 1 noname 0.0279 21 C12 3.5704 -1.3682 6.2849 C.2 1 noname -0.0078 22 C13 0.7333 -5.6115 4.7911 C.3 1 noname -0.0132 23 C14 6.8334 3.0346 2.7480 C.2 1 noname -0.0119 24 C15 4.4541 -0.3490 5.7775 C.2 1 noname -0.0157 25 C16 2.7927 -1.0651 7.4575 C.2 1 noname -0.0126 26 C17 4.5059 0.9151 6.4342 C.2 1 noname -0.0034 27 C18 6.6511 2.8263 4.1018 C.2 1 noname 0.0668 28 C19 2.8447 0.1871 8.1317 C.2 1 noname -0.0001 29 C20 3.7121 1.1674 7.5907 C.2 1 noname -0.0103 30 C21 5.4161 1.9945 6.0509 C.2 1 noname 0.0888 31 C22 7.8209 3.3323 4.6589 C.2 1 noname 0.0559 32 H1 4.9955 2.7823 -0.7289 H 1 noname 0.0469 33 H2 6.1221 2.0138 -2.6011 H 1 noname 0.0282 34 H3 7.4592 2.0875 -1.5182 H 1 noname 0.0282 35 H4 3.4703 1.3090 -0.0076 H 1 noname 0.0282 36 H5 4.7550 0.2810 0.7072 H 1 noname 0.0282 37 H6 7.3181 -0.0737 -2.8440 H 1 noname 0.0267 38 H7 7.3691 -0.2595 -1.0583 H 1 noname 0.0267 39 H8 3.5257 0.0305 -2.0355 H 1 noname 0.0267 40 H9 3.6637 -1.1644 -0.8059 H 1 noname 0.0267 41 H10 5.3052 -1.1826 -2.9225 H 1 noname 0.0266 42 H11 5.8197 -1.7278 -1.3504 H 1 noname 0.0266 43 H12 7.4192 2.0093 0.5169 H 1 noname 0.1317 44 H13 3.7966 -3.5698 7.4988 H 1 noname 0.0448 45 H14 4.5488 -4.3298 6.0576 H 1 noname 0.0448 46 H15 2.6410 -1.7917 3.9232 H 1 noname 0.0448 47 H16 4.0413 -2.7935 3.6543 H 1 noname 0.0448 48 H17 1.8436 -4.7578 7.2159 H 1 noname 0.0443 49 H18 2.8031 -5.7983 6.1986 H 1 noname 0.0443 50 H19 1.4637 -3.6283 3.1746 H 1 noname 0.0443 51 H20 2.8368 -4.7382 3.5021 H 1 noname 0.0443 52 H21 0.2446 -5.9872 5.6901 H 1 noname 0.0394 53 H22 -0.0222 -5.3246 4.0597 H 1 noname 0.0394 54 H23 1.3689 -6.3907 4.3705 H 1 noname 0.0394 55 H24 5.0351 -0.5300 4.9590 H 1 noname 0.0647 56 H25 2.1714 -1.7859 7.8246 H 1 noname 0.0654 57 H26 3.7703 2.0803 8.0418 H 1 noname 0.0646 58 H27 8.3976 3.7948 1.6465 H 1 noname 0.1757 59 H28 4.8107 2.0346 4.0856 H 1 noname 0.1375 60 H29 8.0428 3.3721 5.6536 H 1 noname 0.0874 @BOND 1 1 28 1 2 2 20 2 3 3 30 2 4 4 10 1 5 4 20 1 6 4 43 1 7 5 16 1 8 5 17 1 9 5 21 1 10 6 18 1 11 6 19 1 12 6 22 1 13 7 9 1 14 7 23 1 15 7 58 1 16 8 27 1 17 8 30 1 18 8 59 1 19 9 31 2 20 10 11 1 21 10 12 1 22 10 32 1 23 11 14 1 24 11 33 1 25 11 34 1 26 12 13 1 27 12 35 1 28 12 36 1 29 13 15 1 30 13 39 1 31 13 40 1 32 14 15 1 33 14 37 1 34 14 38 1 35 15 41 1 36 15 42 1 37 16 18 1 38 16 46 1 39 16 47 1 40 17 19 1 41 17 44 1 42 17 45 1 43 18 50 1 44 18 51 1 45 19 48 1 46 19 49 1 47 20 23 1 48 21 24 1 49 21 25 2 50 22 52 1 51 22 53 1 52 22 54 1 53 23 27 2 54 24 26 2 55 24 55 1 56 25 28 1 57 25 56 1 58 26 29 1 59 26 30 1 60 27 31 1 61 28 29 2 62 29 57 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1