@MOLECULE DB06908 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1273 -4.6972 -1.0014 Cl 1 noname -0.0734 2 C1 5.5854 -4.3568 -1.7785 C.2 1 noname 0.0265 3 C2 6.0182 -3.0414 -1.8990 C.2 1 noname 0.0145 4 C3 6.3540 -5.3917 -2.2984 C.2 1 noname -0.0164 5 C4 5.2496 -2.0065 -1.3792 C.2 1 noname 0.0965 6 C5 7.2196 -2.7609 -2.5393 C.2 1 noname -0.0096 7 C6 7.5554 -5.1112 -2.9387 C.2 1 noname -0.0336 8 O1 5.5645 -0.6779 -1.4331 O.3 1 noname -0.3704 9 N1 4.0799 -2.1485 -0.7439 N.2 1 noname -0.1887 10 C7 7.9882 -3.7958 -3.0592 C.2 1 noname -0.0468 11 C8 4.5826 0.0270 -0.8394 C.2 1 noname 0.0520 12 C9 3.6551 -0.9151 -0.3999 C.2 1 noname 0.0563 13 C10 4.5059 1.4771 -0.6879 C.3 1 noname 0.0524 14 C11 2.4832 -0.5836 0.4215 C.3 1 noname 0.0125 15 N2 1.2640 -0.2022 -0.2064 N.3 1 noname -0.0666 16 C12 0.2655 -1.0284 -0.5979 C.2 1 noname -0.0850 17 C13 0.9301 1.0961 -0.4118 C.2 1 noname -0.1056 18 C14 -0.7370 -0.1799 -1.1318 C.2 1 noname -0.0334 19 C15 0.0867 -2.4544 -0.5444 C.2 1 noname -0.0411 20 C16 -0.3265 1.1496 -1.0201 C.2 1 noname -0.0371 21 C17 -1.9511 -0.6911 -1.6709 C.2 1 noname -0.0355 22 C18 -1.1172 -2.9772 -1.1000 C.2 1 noname -0.0451 23 C19 -2.1093 -2.1116 -1.6525 C.2 1 noname -0.0457 24 C20 -3.3228 -2.6956 -2.2163 C.3 1 noname 0.0083 25 C21 -3.1055 -2.9877 -3.7024 C.3 1 noname 0.1468 26 O2 -4.2859 -3.5557 -4.2507 O.3 1 noname -0.3676 27 C22 -1.9970 -3.9252 -3.8571 C.2 1 noname 0.1502 28 C23 -5.3640 -2.6439 -4.1002 C.3 1 noname 0.0450 29 O3 -0.9862 -3.5949 -4.5141 O.2 1 noname -0.2450 30 O4 -2.0638 -5.1488 -3.2906 O.3 1 noname -0.2104 31 C24 -6.6357 -3.2559 -4.6910 C.3 1 noname -0.0415 32 H1 6.0147 -6.4232 -2.2039 H 1 noname 0.0638 33 H2 7.5590 -1.7294 -2.6338 H 1 noname 0.0630 34 H3 8.1582 -5.9228 -3.3464 H 1 noname 0.0623 35 H4 8.9303 -3.5759 -3.5613 H 1 noname 0.0622 36 H5 4.4925 1.7315 0.3720 H 1 noname 0.0301 37 H6 5.3728 1.9382 -1.1612 H 1 noname 0.0301 38 H7 3.5953 1.8443 -1.1612 H 1 noname 0.0301 39 H8 2.2297 -1.5062 0.9436 H 1 noname 0.0540 40 H9 2.7723 0.3016 0.9881 H 1 noname 0.0540 41 H10 1.5582 1.9436 -0.1375 H 1 noname 0.0791 42 H11 0.8337 -3.1125 -0.1006 H 1 noname 0.0642 43 H12 -0.8703 2.0387 -1.3394 H 1 noname 0.0642 44 H13 -2.7180 -0.0307 -2.0758 H 1 noname 0.0632 45 H14 -1.2817 -4.0547 -1.1022 H 1 noname 0.0626 46 H15 -3.4592 -3.6510 -1.7095 H 1 noname 0.0348 47 H16 -4.0895 -1.9245 -2.1410 H 1 noname 0.0348 48 H17 -2.8916 -2.0897 -4.2819 H 1 noname 0.0716 49 H18 -5.5079 -2.5387 -3.0249 H 1 noname 0.0563 50 H19 -5.0963 -1.7752 -4.7018 H 1 noname 0.0563 51 H20 -2.0589 -5.0596 -2.3347 H 1 noname 0.2214 52 H21 -7.2953 -3.5732 -3.8833 H 1 noname 0.0254 53 H22 -7.1449 -2.5132 -5.3052 H 1 noname 0.0254 54 H23 -6.3730 -4.1171 -5.3052 H 1 noname 0.0254 @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 1 8 5 9 2 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 11 13 1 14 11 12 2 15 12 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 26 28 1 32 27 29 2 33 27 30 1 34 28 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1