@MOLECULE 100617 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -11.1964 -1.6553 -6.6726 Cl 1 noname -0.0805 2 C1 -10.0117 -1.0527 -5.6337 C.2 1 noname 0.0060 3 C2 -10.1999 0.2087 -5.0052 C.2 1 noname -0.0077 4 C3 -8.8343 -1.8089 -5.3936 C.2 1 noname -0.0204 5 C4 -9.2007 0.7865 -4.1404 C.2 1 noname 0.0083 6 C5 -7.8347 -1.3330 -4.5031 C.2 1 noname -0.0074 7 N1 -9.3112 2.0848 -3.5914 N.3 1 noname 0.0630 8 C6 -8.0516 -0.0675 -3.8880 C.2 1 noname -0.0076 9 C7 -10.3691 3.0239 -3.8175 C.2 1 noname -0.0433 10 C8 -8.2861 2.4813 -2.7495 C.2 1 noname -0.0238 11 C9 -7.0585 0.3909 -3.0193 C.2 1 noname 0.0738 12 C10 -10.9472 3.8658 -2.7820 C.2 1 noname -0.0523 13 C11 -10.9653 3.1370 -5.1326 C.2 1 noname -0.0523 14 C12 -7.1809 1.6654 -2.4463 C.2 1 noname 0.0400 15 O1 -6.0703 -0.3276 -2.7551 O.2 1 noname -0.2963 16 C13 -12.1138 4.6670 -3.0022 C.2 1 noname -0.0602 17 C14 -12.1380 3.9147 -5.3942 C.2 1 noname -0.0602 18 C15 -6.0872 2.0804 -1.5764 C.3 1 noname 0.0708 19 C16 -12.6935 4.6592 -4.3098 C.2 1 noname -0.0654 20 N2 -6.4834 1.8905 -0.2945 N.2 1 noname -0.2467 21 C17 -5.6694 1.9728 0.6838 C.2 1 noname -0.0843 22 N3 -6.0860 1.9601 1.9273 N.3 1 noname -0.1011 23 N4 -4.3860 2.0725 0.4408 N.3 1 noname 0.0404 24 C18 -5.0986 1.7590 2.9505 C.3 1 noname 0.0291 25 C19 -7.4619 2.3086 2.2084 C.3 1 noname 0.0291 26 C20 -4.0748 3.2710 0.3442 C.1 1 noname 0.0352 27 C21 -5.5402 2.4086 4.3141 C.3 1 noname 0.0600 28 C22 -7.3960 3.5992 3.0761 C.3 1 noname 0.0600 29 N5 -3.7872 4.3788 0.2550 N.1 1 noname -0.1724 30 O2 -6.5388 3.4827 4.2528 O.3 1 noname -0.3786 31 H1 -11.1308 0.7447 -5.1904 H 1 noname 0.0644 32 H2 -8.6962 -2.7651 -5.8982 H 1 noname 0.0638 33 H3 -6.9365 -1.9161 -4.2998 H 1 noname 0.0631 34 H4 -8.3519 3.4756 -2.3078 H 1 noname 0.0634 35 H5 -10.4849 3.8978 -1.7954 H 1 noname 0.0629 36 H6 -10.5076 2.6092 -5.9692 H 1 noname 0.0629 37 H7 -12.5469 5.2640 -2.1997 H 1 noname 0.0622 38 H8 -12.5922 3.9392 -6.3848 H 1 noname 0.0622 39 H9 -5.2481 1.4026 -1.7334 H 1 noname 0.0567 40 H10 -5.9479 3.1555 -1.6899 H 1 noname 0.0567 41 H11 -13.5956 5.2447 -4.4871 H 1 noname 0.0622 42 H12 -3.7201 1.3198 0.3404 H 1 noname 0.1488 43 H13 -5.0613 0.6785 3.0893 H 1 noname 0.0459 44 H14 -4.2182 2.2932 2.5931 H 1 noname 0.0459 45 H15 -7.9200 2.5538 1.2502 H 1 noname 0.0459 46 H16 -7.8675 1.4989 2.8151 H 1 noname 0.0459 47 H17 -6.0402 1.6249 4.8833 H 1 noname 0.0580 48 H18 -4.6579 2.9009 4.7231 H 1 noname 0.0580 49 H19 -6.9218 4.3688 2.4670 H 1 noname 0.0580 50 H20 -8.3951 3.7627 3.4803 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 2 24 21 22 1 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 3 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1