@MOLECULE 172232 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5309 4.2270 0.2465 Cl 1 noname -0.0721 2 C1 1.3507 2.5487 0.0983 C.2 1 noname 0.0297 3 C2 2.2303 1.3825 -0.1361 C.2 1 noname 0.0240 4 C3 -0.0319 2.5158 0.2757 C.2 1 noname -0.0100 5 C4 3.6983 1.3482 -0.3315 C.2 1 noname 0.0229 6 C5 1.5037 0.1200 -0.1702 C.2 1 noname 0.0067 7 C6 -0.5771 1.2539 0.2179 C.2 1 noname -0.0197 8 O1 4.1708 0.1803 -0.5128 O.2 1 noname -0.2935 9 N1 4.6101 2.4278 -0.3402 N.3 1 noname -0.0708 10 C7 0.0707 0.0094 0.0061 C.2 1 noname -0.0232 11 C8 6.0063 2.3007 -0.5358 C.3 1 noname -0.0057 12 C9 4.4344 3.8166 -0.1751 C.3 1 noname -0.0057 13 C10 -0.7514 -1.2242 -0.0121 C.2 1 noname -0.0059 14 C11 -2.1992 -1.2822 0.1721 C.2 1 noname 0.0112 15 C12 -0.0789 -2.4726 -0.2285 C.2 1 noname -0.0229 16 C13 -2.9475 -0.2235 0.3784 C.1 1 noname -0.0200 17 C14 -2.8706 -2.5436 0.1298 C.2 1 noname 0.0200 18 C15 -0.7815 -3.6905 -0.2616 C.2 1 noname -0.0099 19 C16 -3.5351 0.8004 0.5557 C.1 1 noname -0.0287 20 N2 -2.1261 -3.6597 -0.0825 N.2 1 noname -0.2616 21 C17 -4.3155 -2.8033 0.2909 C.3 1 noname 0.0381 22 C18 -4.1318 1.9213 0.7376 C.2 1 noname -0.0258 23 C19 -4.5893 2.6424 -0.3959 C.2 1 noname 0.0129 24 C20 -4.2846 2.4138 2.0644 C.2 1 noname -0.0244 25 N3 -5.2177 3.8292 -0.1371 N.2 1 noname -0.2633 26 C21 -4.9369 3.6471 2.2997 C.2 1 noname -0.0315 27 C22 -5.4079 4.3133 1.1380 C.2 1 noname 0.0172 28 N4 -6.0905 5.4519 1.2887 N.3 1 noname -0.1209 29 H1 -0.6381 3.4056 0.4459 H 1 noname 0.0638 30 H2 2.0669 -0.7980 -0.3379 H 1 noname 0.0637 31 H3 -1.6580 1.2381 0.3575 H 1 noname 0.0629 32 H4 6.5061 2.2552 0.4318 H 1 noname 0.0399 33 H5 6.2133 1.3882 -1.0949 H 1 noname 0.0399 34 H6 6.3747 3.1608 -1.0949 H 1 noname 0.0399 35 H7 4.4042 4.0552 0.8880 H 1 noname 0.0399 36 H8 5.2645 4.3460 -0.6429 H 1 noname 0.0399 37 H9 3.4986 4.1226 -0.6429 H 1 noname 0.0399 38 H10 1.0013 -2.4966 -0.3725 H 1 noname 0.0645 39 H11 -0.2886 -4.6490 -0.4246 H 1 noname 0.0839 40 H12 -4.5606 -2.8473 1.3520 H 1 noname 0.0296 41 H13 -4.8836 -2.0011 -0.1803 H 1 noname 0.0296 42 H14 -4.5687 -3.7530 -0.1803 H 1 noname 0.0296 43 H15 -4.4632 2.2990 -1.4227 H 1 noname 0.0853 44 H16 -3.8986 1.8413 2.9078 H 1 noname 0.0637 45 H17 -5.0671 4.0540 3.3025 H 1 noname 0.0656 46 H18 -5.5983 6.3320 1.3457 H 1 noname 0.1257 47 H19 -7.0987 5.4325 1.3457 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 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 3 20 17 20 2 21 17 21 1 22 18 20 1 23 19 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 15 38 1 41 18 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1