@MOLECULE 116045 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6269 -8.9390 1.3395 Cl 1 noname -0.0699 2 C1 -2.9879 -8.7051 1.6632 C.2 1 noname 0.0426 3 C2 -2.5057 -8.4028 2.9742 C.2 1 noname 0.0570 4 C3 -1.9966 -8.7956 0.6516 C.2 1 noname 0.0130 5 C4 -1.1150 -8.2561 3.2953 C.2 1 noname 0.0426 6 C5 -3.5788 -8.1774 3.9582 C.2 1 noname 0.0348 7 C6 -0.5794 -8.5997 0.9118 C.2 1 noname 0.0026 8 Cl2 -0.6238 -7.9804 4.8855 Cl 1 noname -0.0699 9 C7 -0.1677 -8.3470 2.2562 C.2 1 noname 0.0130 10 O1 -4.7765 -8.1910 3.6007 O.2 1 noname -0.2910 11 N1 -3.2257 -7.9361 5.3677 N.3 1 noname -0.0629 12 C8 0.4501 -8.6644 -0.1141 C.2 1 noname 0.0476 13 C9 -4.0829 -8.6184 6.3731 C.3 1 noname 0.0218 14 C10 -2.2916 -6.8433 5.8111 C.3 1 noname 0.0190 15 N2 1.7684 -8.4107 0.2519 N.2 1 noname -0.2221 16 C11 0.2185 -8.9883 -1.4965 C.2 1 noname 0.0407 17 C12 -3.0731 -9.2285 7.3748 C.3 1 noname 0.0230 18 C13 -1.2793 -7.5485 6.7607 C.3 1 noname 0.0119 19 C14 2.8225 -8.4625 -0.6103 C.2 1 noname 0.0454 20 C15 -0.9398 -9.2500 -2.0124 C.1 1 noname -0.0101 21 C16 1.3160 -9.0402 -2.3752 C.2 1 noname 0.0370 22 N3 -2.1109 -8.1883 7.8166 N.3 1 noname -0.2977 23 C17 -3.6854 -9.6781 8.6904 C.3 1 noname -0.0351 24 N4 2.5686 -8.7799 -1.9088 N.2 1 noname -0.2308 25 C18 -2.0647 -9.4626 -2.3512 C.1 1 noname -0.0269 26 C19 1.1127 -9.3720 -3.7824 C.3 1 noname 0.0467 27 C20 -1.3670 -8.8572 8.8758 C.3 1 noname -0.0013 28 C21 -2.4573 -9.6549 9.6126 C.3 1 noname -0.0389 29 C22 -3.3054 -9.6843 -2.7030 C.2 1 noname -0.0258 30 C23 1.9040 -10.6350 -4.1281 C.3 1 noname -0.0597 31 C24 -4.1741 -8.5836 -2.9509 C.2 1 noname 0.0129 32 C25 -3.7455 -11.0276 -2.8971 C.2 1 noname -0.0243 33 N5 -5.4369 -8.9047 -3.3885 N.2 1 noname -0.2633 34 C26 -5.0556 -11.3206 -3.3497 C.2 1 noname -0.0315 35 C27 -5.8963 -10.1943 -3.5927 C.2 1 noname 0.0173 36 N6 -7.1497 -10.3875 -4.0253 N.3 1 noname -0.1209 37 H1 -2.3351 -9.0233 -0.3592 H 1 noname 0.0645 38 H2 0.8887 -8.2212 2.4935 H 1 noname 0.0645 39 H3 -4.6571 -7.8472 6.8865 H 1 noname 0.0452 40 H4 -4.5979 -9.4317 5.8617 H 1 noname 0.0452 41 H5 -1.7516 -6.5017 4.9280 H 1 noname 0.0449 42 H6 -2.8772 -6.1365 6.3990 H 1 noname 0.0449 43 H7 -2.6135 -10.0650 6.8483 H 1 noname 0.0480 44 H8 -0.7934 -8.3527 6.2082 H 1 noname 0.0444 45 H9 -0.6777 -6.7829 7.2506 H 1 noname 0.0444 46 H10 3.8379 -8.2563 -0.2717 H 1 noname 0.1061 47 H11 -4.3859 -8.9120 9.0227 H 1 noname 0.0283 48 H12 -4.0188 -10.7099 8.5791 H 1 noname 0.0283 49 H13 0.0536 -9.6088 -3.8845 H 1 noname 0.0329 50 H14 1.5441 -8.5476 -4.3501 H 1 noname 0.0329 51 H15 -0.6793 -9.5553 8.3985 H 1 noname 0.0430 52 H16 -0.9837 -8.0838 9.5415 H 1 noname 0.0430 53 H17 -2.7303 -9.0885 10.5029 H 1 noname 0.0280 54 H18 -2.1026 -10.6812 9.7071 H 1 noname 0.0280 55 H19 2.2152 -11.1317 -3.2091 H 1 noname 0.0234 56 H20 1.2761 -11.3091 -4.7107 H 1 noname 0.0234 57 H21 2.7845 -10.3641 -4.7107 H 1 noname 0.0234 58 H22 -3.8853 -7.5418 -2.8118 H 1 noname 0.0853 59 H23 -3.0624 -11.8523 -2.6943 H 1 noname 0.0637 60 H24 -5.3944 -12.3455 -3.5009 H 1 noname 0.0656 61 H25 -7.7554 -9.5959 -4.1883 H 1 noname 0.1257 62 H26 -7.4888 -11.3248 -4.1883 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 17 13 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 17 23 1 24 18 22 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 9 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 23 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 34 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1