@MOLECULE 251645 56 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.5586 -1.0365 -1.0564 Cl 1 noname -0.0813 2 C1 -3.2877 0.0380 -0.7805 C.2 1 noname 0.0054 3 C2 -1.9515 -0.4580 -0.7652 C.2 1 noname 0.0233 4 C3 -3.5806 1.4229 -0.5681 C.2 1 noname -0.0132 5 C4 -0.9290 0.5021 -0.5201 C.2 1 noname 0.0135 6 C5 -2.5420 2.3702 -0.3175 C.2 1 noname -0.0262 7 N1 0.3894 0.2995 -0.4653 N.2 1 noname -0.2432 8 C6 -1.1963 1.8765 -0.2866 C.2 1 noname -0.0732 9 C7 0.9376 1.4963 -0.1888 C.2 1 noname 0.0069 10 N2 0.0055 2.4764 -0.0703 N.3 1 noname -0.0091 11 N3 2.2546 1.6983 -0.0464 N.3 1 noname -0.0922 12 C8 0.3103 3.8089 0.1501 C.2 1 noname 0.0814 13 C9 2.9161 1.3445 -1.2403 C.3 1 noname -0.0089 14 N4 1.6103 4.2176 0.3786 N.2 1 noname -0.2218 15 N5 -0.6491 4.7698 0.0384 N.2 1 noname -0.2362 16 C10 1.9603 5.5378 0.3884 C.2 1 noname 0.0710 17 C11 -0.3942 6.1048 0.0470 C.2 1 noname 0.0549 18 N6 3.2754 6.0073 0.4597 N.3 1 noname -0.0760 19 C12 0.9485 6.5208 0.1918 C.2 1 noname 0.0309 20 C13 -1.4736 7.0784 -0.0891 C.3 1 noname 0.1236 21 C14 3.6550 7.2176 -0.2749 C.3 1 noname 0.0633 22 C15 4.2755 5.3549 1.2805 C.3 1 noname 0.0286 23 O1 1.3097 7.8473 0.1025 O.3 1 noname -0.2578 24 S1 -2.6100 7.1467 1.3052 S 1 noname 0.0494 25 C16 -1.6895 7.3969 -1.5699 C.3 1 noname -0.0232 26 C17 -2.6414 6.4426 -0.8460 C.3 1 noname -0.0232 27 C18 2.4292 8.0328 -0.8049 C.3 1 noname 0.0719 28 C19 4.6816 6.6862 -1.3367 C.3 1 noname 0.0650 29 C20 5.6518 5.2584 0.5632 C.3 1 noname 0.0600 30 O2 -1.7868 7.3493 2.6504 O.2 1 noname -0.1896 31 O3 -3.6152 8.3632 1.1106 O.2 1 noname -0.1896 32 C21 -3.5403 5.6084 1.3970 C.3 1 noname 0.0469 33 O4 5.7496 5.8512 -0.7822 O.3 1 noname -0.3782 34 H1 -1.7246 -1.5111 -0.9314 H 1 noname 0.0661 35 H2 -4.6157 1.7631 -0.5978 H 1 noname 0.0638 36 H3 -2.7668 3.4246 -0.1568 H 1 noname 0.0643 37 H4 2.6713 2.0518 0.8030 H 1 noname 0.1306 38 H5 2.9616 0.2585 -1.3223 H 1 noname 0.0396 39 H6 2.3707 1.7507 -2.0921 H 1 noname 0.0396 40 H7 3.9276 1.7507 -1.2293 H 1 noname 0.0396 41 H8 4.1095 7.9447 0.3981 H 1 noname 0.0520 42 H9 4.4009 6.0100 2.1426 H 1 noname 0.0459 43 H10 3.9057 4.3387 1.4174 H 1 noname 0.0459 44 H11 -2.0887 8.3878 -1.7862 H 1 noname 0.0290 45 H12 -0.9874 6.9295 -2.2604 H 1 noname 0.0290 46 H13 -2.5267 5.3865 -1.0899 H 1 noname 0.0290 47 H14 -3.6280 6.8447 -0.6158 H 1 noname 0.0290 48 H15 2.6778 9.0927 -0.7507 H 1 noname 0.0589 49 H16 2.1144 7.5946 -1.7520 H 1 noname 0.0589 50 H17 4.1350 6.0187 -2.0028 H 1 noname 0.0583 51 H18 5.2006 7.5551 -1.7414 H 1 noname 0.0583 52 H19 6.3489 5.8451 1.1613 H 1 noname 0.0580 53 H20 5.8352 4.1967 0.3976 H 1 noname 0.0580 54 H21 -3.7009 5.3428 2.4418 H 1 noname 0.0426 55 H22 -4.5031 5.7361 0.9023 H 1 noname 0.0426 56 H23 -2.9801 4.8150 0.9023 H 1 noname 0.0426 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 10 1 13 10 12 1 14 11 13 1 15 12 14 2 16 12 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 27 1 33 24 30 2 34 24 31 2 35 24 32 1 36 25 26 1 37 28 33 1 38 29 33 1 39 3 34 1 40 4 35 1 41 6 36 1 42 11 37 1 43 13 38 1 44 13 39 1 45 13 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 25 44 1 50 25 45 1 51 26 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 32 54 1 60 32 55 1 61 32 56 1 @SUBSTRUCTURE 1 noname 1