@MOLECULE 4552 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8964 -4.5322 -2.9194 Cl 1 noname -0.0752 2 C1 3.2100 -3.0022 -2.7350 C.2 1 noname -0.0018 3 C2 3.2415 -2.1059 -3.8472 C.2 1 noname 0.0328 4 C3 2.6263 -2.6678 -1.4741 C.2 1 noname 0.0123 5 O1 3.8064 -2.4755 -5.0163 O.3 1 noname -0.2688 6 C4 2.6599 -0.8066 -3.6930 C.2 1 noname -0.0108 7 C5 2.0495 -1.3671 -1.3348 C.2 1 noname -0.0176 8 C6 2.8259 -3.0830 -5.8446 C.3 1 noname 0.0424 9 C7 2.0691 -0.4321 -2.4414 C.2 1 noname 0.0134 10 Cl2 1.3409 -0.9177 0.1287 Cl 1 noname -0.0820 11 N1 1.5703 0.8411 -2.3578 N.3 1 noname -0.0046 12 C8 0.8828 1.2939 -1.2671 C.2 1 noname 0.0246 13 C9 1.6437 1.9562 -0.2687 C.2 1 noname 0.0065 14 C10 -0.4826 0.9286 -1.0497 C.2 1 noname -0.0215 15 C11 2.8335 2.3899 -0.5247 C.1 1 noname 0.0695 16 C12 1.0725 2.1304 1.0090 C.2 1 noname 0.0252 17 C13 -0.9942 1.1345 0.2774 C.2 1 noname 0.0410 18 C14 -1.2835 0.3637 -2.0898 C.2 1 noname 0.0168 19 N2 3.8907 2.7753 -0.7521 N.1 1 noname -0.1809 20 N3 -0.1982 1.6910 1.2386 N.2 1 noname -0.2710 21 C15 -2.3065 0.7442 0.6189 C.2 1 noname 0.0334 22 C16 -2.5952 -0.0283 -1.7498 C.2 1 noname 0.0406 23 C17 -3.0757 0.1426 -0.4155 C.2 1 noname 0.0553 24 O2 -3.4002 -0.5674 -2.6898 O.3 1 noname -0.2658 25 O3 -4.3379 -0.2595 -0.1111 O.3 1 noname -0.2614 26 C18 -4.1297 0.4649 -3.3369 C.3 1 noname 0.0424 27 C19 -4.3869 -1.6096 0.3685 C.3 1 noname 0.0547 28 C20 -5.7274 -1.7391 1.0594 C.3 1 noname -0.0162 29 C21 -5.9616 -3.2306 1.2917 C.3 1 noname 0.0005 30 N4 -7.4156 -3.5702 1.3758 N.3 1 noname -0.3006 31 C22 -7.5136 -4.8110 2.2415 C.3 1 noname 0.0111 32 C23 -8.1197 -3.5392 0.0274 C.3 1 noname 0.0111 33 C24 -8.5599 -5.8903 1.8176 C.3 1 noname 0.0108 34 C25 -8.3681 -4.9425 -0.6183 C.3 1 noname 0.0108 35 N5 -8.8866 -5.9437 0.3637 N.3 1 noname -0.3037 36 C26 -8.6421 -7.2937 -0.1415 C.3 1 noname -0.0132 37 H1 2.6213 -3.3792 -0.6484 H 1 noname 0.0655 38 H2 2.6669 -0.1042 -4.5265 H 1 noname 0.0668 39 H3 2.0655 -3.5541 -5.2218 H 1 noname 0.0535 40 H4 2.3611 -2.3240 -6.4739 H 1 noname 0.0535 41 H5 3.2986 -3.8371 -6.4739 H 1 noname 0.0535 42 H6 1.7156 1.4723 -3.1328 H 1 noname 0.1343 43 H7 1.6165 2.6077 1.8241 H 1 noname 0.0854 44 H8 -0.9078 0.2364 -3.1050 H 1 noname 0.0658 45 H9 -2.7028 0.8984 1.6225 H 1 noname 0.0674 46 H10 -4.5866 1.1114 -2.5876 H 1 noname 0.0535 47 H11 -3.4544 1.0514 -3.9598 H 1 noname 0.0535 48 H12 -4.9081 0.0242 -3.9598 H 1 noname 0.0535 49 H13 -4.3861 -2.2560 -0.5091 H 1 noname 0.0572 50 H14 -3.6009 -1.7065 1.1175 H 1 noname 0.0572 51 H15 -5.6334 -1.2660 2.0368 H 1 noname 0.0303 52 H16 -6.4864 -1.3936 0.3575 H 1 noname 0.0303 53 H17 -5.5877 -3.7454 0.4066 H 1 noname 0.0431 54 H18 -5.5461 -3.4613 2.2726 H 1 noname 0.0431 55 H19 -6.5390 -5.2896 2.1448 H 1 noname 0.0443 56 H20 -7.8456 -4.4420 3.2119 H 1 noname 0.0443 57 H21 -9.1052 -3.1210 0.2321 H 1 noname 0.0443 58 H22 -7.4333 -3.0163 -0.6385 H 1 noname 0.0443 59 H23 -8.1051 -6.8579 2.0300 H 1 noname 0.0443 60 H24 -9.4983 -5.6122 2.2974 H 1 noname 0.0443 61 H25 -9.1663 -4.8185 -1.3501 H 1 noname 0.0443 62 H26 -7.3963 -5.3244 -0.9313 H 1 noname 0.0443 63 H27 -8.5180 -7.9786 0.6973 H 1 noname 0.0394 64 H28 -9.4887 -7.6131 -0.7492 H 1 noname 0.0394 65 H29 -7.7372 -7.2958 -0.7492 H 1 noname 0.0394 @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 6 9 2 9 7 10 1 10 7 9 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 3 20 16 20 2 21 17 21 2 22 17 20 1 23 18 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 23 25 1 28 24 26 1 29 25 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 11 42 1 46 16 43 1 47 18 44 1 48 21 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1