@MOLECULE 116101 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.9270 -6.0066 0.3391 Cl 1 noname -0.0713 2 C1 -2.3954 -6.0372 -0.3676 C.2 1 noname 0.0350 3 C2 -1.5690 -4.8748 -0.4238 C.2 1 noname 0.0289 4 C3 -1.8542 -7.2286 -0.9428 C.2 1 noname 0.0134 5 C4 -2.1764 -3.6227 0.0720 C.2 1 noname 0.0252 6 C5 -0.2401 -4.8881 -0.9659 C.2 1 noname -0.0010 7 C6 -0.5373 -7.2738 -1.5494 C.2 1 noname -0.0049 8 O1 -3.3547 -3.5939 0.4883 O.2 1 noname -0.2930 9 N1 -1.3356 -2.4014 0.0573 N.3 1 noname -0.0663 10 C7 0.2574 -6.0804 -1.5274 C.2 1 noname -0.0162 11 C8 0.0479 -8.4591 -2.1690 C.2 1 noname 0.0475 12 C9 -1.7809 -1.4594 1.1175 C.3 1 noname 0.0067 13 C10 -1.2263 -1.7822 -1.3059 C.3 1 noname 0.0067 14 N2 1.2844 -8.3331 -2.7961 N.2 1 noname -0.2227 15 C11 -0.5289 -9.7762 -2.1812 C.2 1 noname 0.0402 16 C12 -0.6035 -0.4825 1.3711 C.3 1 noname -0.0317 17 C13 -0.3326 -0.5104 -1.3489 C.3 1 noname -0.0317 18 C14 1.9565 -9.3637 -3.3821 C.2 1 noname 0.0454 19 C15 -1.6694 -10.0824 -1.6591 C.1 1 noname -0.0101 20 C16 0.1750 -10.8359 -2.7856 C.2 1 noname 0.0369 21 C17 -0.0075 0.1058 0.0506 C.3 1 noname -0.0022 22 N3 1.3870 -10.5991 -3.3601 N.2 1 noname -0.2313 23 C18 -2.7331 -10.2323 -1.1378 C.1 1 noname -0.0269 24 C19 -0.3917 -12.1814 -2.7962 C.3 1 noname 0.0467 25 C20 1.4899 0.3735 0.1910 C.3 1 noname 0.0022 26 C21 -0.1817 1.6156 -0.0314 C.3 1 noname 0.0022 27 C22 -3.9015 -10.3774 -0.5560 C.2 1 noname -0.0258 28 C23 -0.5736 -12.6468 -4.2423 C.3 1 noname -0.0597 29 N4 1.2735 1.8182 0.0244 N.3 1 noname -0.3154 30 C24 -3.9860 -10.3667 0.8671 C.2 1 noname 0.0129 31 C25 -5.0580 -10.6012 -1.3589 C.2 1 noname -0.0243 32 N5 -5.2404 -10.5904 1.3865 N.2 1 noname -0.2633 33 C26 -6.3325 -10.8277 -0.7877 C.2 1 noname -0.0315 34 C27 -6.3795 -10.8146 0.6400 C.2 1 noname 0.0173 35 N6 -7.5470 -11.0229 1.2638 N.3 1 noname -0.1209 36 H1 -2.4649 -8.1311 -0.9180 H 1 noname 0.0645 37 H2 0.3881 -3.9974 -0.9512 H 1 noname 0.0631 38 H3 1.2633 -6.0797 -1.9473 H 1 noname 0.0629 39 H4 -2.6096 -0.8878 0.6996 H 1 noname 0.0436 40 H5 -1.9280 -2.0521 2.0204 H 1 noname 0.0436 41 H6 -0.7277 -2.5319 -1.9202 H 1 noname 0.0436 42 H7 -2.2372 -1.4589 -1.5539 H 1 noname 0.0436 43 H8 -1.0275 0.3610 1.9158 H 1 noname 0.0286 44 H9 0.1884 -1.0802 1.8225 H 1 noname 0.0286 45 H10 0.6233 -0.8384 -1.7573 H 1 noname 0.0286 46 H11 -0.9204 0.2422 -1.8745 H 1 noname 0.0286 47 H12 2.9248 -9.2039 -3.8563 H 1 noname 0.1061 48 H13 0.3568 -12.8255 -2.3348 H 1 noname 0.0329 49 H14 -1.3830 -12.0926 -2.3518 H 1 noname 0.0329 50 H15 1.8304 0.1603 1.2043 H 1 noname 0.0434 51 H16 2.0384 -0.0239 -0.6631 H 1 noname 0.0434 52 H17 -0.5633 1.9097 -1.0091 H 1 noname 0.0434 53 H18 -0.6484 2.0021 0.8747 H 1 noname 0.0434 54 H19 -0.5778 -13.7362 -4.2756 H 1 noname 0.0234 55 H20 -1.5193 -12.2678 -4.6298 H 1 noname 0.0234 56 H21 0.2467 -12.2678 -4.8519 H 1 noname 0.0234 57 H22 1.8796 2.6243 -0.0299 H 1 noname 0.1222 58 H23 -3.1340 -10.1959 1.5252 H 1 noname 0.0853 59 H24 -4.9647 -10.5990 -2.4449 H 1 noname 0.0637 60 H25 -7.2152 -11.0001 -1.4035 H 1 noname 0.0656 61 H26 -8.1407 -10.2404 1.4989 H 1 noname 0.1257 62 H27 -7.8333 -11.9625 1.4989 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 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1