@MOLECULE 116053 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4315 -1.2538 3.1038 Cl 1 noname -0.0699 2 C1 1.8142 -0.7836 3.1994 C.2 1 noname 0.0426 3 C2 1.3114 -0.0804 4.3363 C.2 1 noname 0.0570 4 C3 0.8969 -1.0717 2.1508 C.2 1 noname 0.0130 5 C4 -0.0486 0.3210 4.4952 C.2 1 noname 0.0426 6 C5 2.2425 0.3753 5.3836 C.2 1 noname 0.0347 7 C6 -0.4818 -0.6750 2.2474 C.2 1 noname 0.0026 8 Cl2 -0.5719 1.1136 5.8895 Cl 1 noname -0.0699 9 C7 -0.9438 0.0269 3.4332 C.2 1 noname 0.0130 10 O1 2.4163 -0.2881 6.4287 O.2 1 noname -0.2910 11 N1 2.9703 1.6569 5.1516 N.3 1 noname -0.0631 12 C8 -1.4247 -0.9692 1.1865 C.2 1 noname 0.0476 13 C9 3.5778 2.1043 6.4376 C.3 1 noname 0.0189 14 C10 2.3235 2.7196 4.2828 C.3 1 noname 0.0189 15 N2 -2.4834 -0.0929 1.1018 N.2 1 noname -0.2221 16 C11 -1.3741 -2.0780 0.2629 C.2 1 noname 0.0407 17 C12 2.6705 3.0838 7.2530 C.3 1 noname 0.0118 18 C13 1.8362 4.0060 5.0085 C.3 1 noname 0.0118 19 C14 -3.5200 -0.2137 0.2246 C.2 1 noname 0.0454 20 C15 -0.4564 -3.0292 0.1549 C.1 1 noname -0.0101 21 C16 -2.4580 -2.1844 -0.6303 C.2 1 noname 0.0370 22 N3 1.5975 3.7648 6.4571 N.3 1 noname -0.2951 23 N4 -3.4758 -1.2793 -0.6250 N.2 1 noname -0.2308 24 C17 0.3620 -3.9069 0.0256 C.1 1 noname -0.0269 25 C18 -2.4912 -3.2899 -1.5834 C.3 1 noname 0.0467 26 C19 1.2328 5.0227 7.1069 C.3 1 noname 0.0595 27 C20 1.2752 -4.8669 -0.1030 C.2 1 noname -0.0258 28 C21 -3.7466 -4.1313 -1.3450 C.3 1 noname -0.0597 29 C22 0.7168 4.7366 8.5186 C.3 1 noname 0.2507 30 C23 2.5001 -4.7920 0.6317 C.2 1 noname 0.0129 31 C24 1.0600 -5.9915 -0.9683 C.2 1 noname -0.0243 32 F1 0.3748 5.9162 9.1280 F 1 noname -0.2089 33 F2 -0.3846 3.9234 8.4465 F 1 noname -0.2089 34 N5 3.4122 -5.8163 0.4629 N.2 1 noname -0.2633 35 C25 2.0162 -7.0376 -1.1268 C.2 1 noname -0.0315 36 C26 3.2123 -6.9015 -0.3679 C.2 1 noname 0.0173 37 N6 4.1614 -7.8428 -0.4609 N.3 1 noname -0.1209 38 H1 1.2531 -1.6004 1.2667 H 1 noname 0.0645 39 H2 -1.9838 0.3394 3.5280 H 1 noname 0.0645 40 H3 3.6759 1.1966 7.0331 H 1 noname 0.0449 41 H4 4.4665 2.6653 6.1486 H 1 noname 0.0449 42 H5 3.1137 3.0432 3.6054 H 1 noname 0.0449 43 H6 1.4258 2.2454 3.8861 H 1 noname 0.0449 44 H7 2.1326 2.4734 7.9785 H 1 noname 0.0444 45 H8 3.3180 3.8916 7.5939 H 1 noname 0.0444 46 H9 2.6521 4.7273 4.9643 H 1 noname 0.0444 47 H10 0.8615 4.2594 4.5914 H 1 noname 0.0444 48 H11 -4.3406 0.5035 0.2036 H 1 noname 0.1061 49 H12 -2.5831 -2.8334 -2.5689 H 1 noname 0.0329 50 H13 -1.6280 -3.9131 -1.3498 H 1 noname 0.0329 51 H14 2.1585 5.5899 7.2039 H 1 noname 0.0489 52 H15 0.4025 5.4292 6.5295 H 1 noname 0.0489 53 H16 -3.9118 -4.2419 -0.2732 H 1 noname 0.0234 54 H17 -4.6068 -3.6363 -1.7959 H 1 noname 0.0234 55 H18 -3.6158 -5.1150 -1.7959 H 1 noname 0.0234 56 H19 1.4228 4.2400 9.1842 H 1 noname 0.1049 57 H20 2.7342 -3.9696 1.3076 H 1 noname 0.0853 58 H21 0.1283 -6.0539 -1.5305 H 1 noname 0.0637 59 H22 1.8436 -7.8878 -1.7867 H 1 noname 0.0656 60 H23 3.9032 -8.8186 -0.4960 H 1 noname 0.1257 61 H24 5.1350 -7.5765 -0.4960 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 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 35 59 1 63 37 60 1 64 37 61 1 @SUBSTRUCTURE 1 noname 1