@MOLECULE DB04144 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.3721 -4.8042 0.6838 Cl 1 noname -0.0845 2 C1 5.9056 -4.2767 0.0406 C.2 1 noname -0.0121 3 C2 5.0175 -5.2558 -0.5013 C.2 1 noname -0.0239 4 C3 5.6275 -2.8772 0.0852 C.2 1 noname -0.0239 5 C4 3.7446 -4.8171 -0.9615 C.2 1 noname -0.0392 6 C5 4.3608 -2.4369 -0.3795 C.2 1 noname -0.0392 7 C6 3.4185 -3.4224 -0.8446 C.2 1 noname -0.0393 8 C7 1.9960 -3.0617 -1.1055 C.3 1 noname 0.0975 9 N1 1.8048 -1.8829 -1.8156 N.2 1 noname -0.2425 10 C8 1.0921 -2.8320 0.1338 C.3 1 noname 0.0765 11 C9 1.1407 -0.9441 -1.2329 C.2 1 noname -0.0117 12 N2 0.7991 -1.4188 0.0062 N.3 1 noname 0.0540 13 C10 1.5415 -3.3783 1.4707 C.2 1 noname -0.0418 14 C11 0.8480 0.3005 -1.9104 C.2 1 noname -0.0090 15 C12 0.4518 -0.6636 1.1032 C.2 1 noname 0.0008 16 C13 2.4086 -2.6335 2.3511 C.2 1 noname -0.0408 17 C14 0.9599 -4.6282 1.8636 C.2 1 noname -0.0408 18 C15 0.0295 1.3722 -1.3718 C.2 1 noname 0.0343 19 C16 1.3249 0.4739 -3.2608 C.2 1 noname -0.0156 20 O1 1.2868 0.2531 1.2971 O.2 1 noname -0.2846 21 N3 -0.6341 -0.8510 1.9528 N.3 1 noname -0.0551 22 C17 2.6001 -3.0778 3.6850 C.2 1 noname -0.0243 23 C18 1.1653 -5.0936 3.1954 C.2 1 noname -0.0243 24 O2 -0.8439 1.2874 -0.3172 O.3 1 noname -0.2655 25 C19 -0.0889 2.6321 -2.0262 C.2 1 noname 0.0069 26 C20 1.0768 1.6721 -3.9849 C.2 1 noname -0.0333 27 C21 -1.0812 0.2694 2.7598 C.3 1 noname 0.0197 28 C22 -1.4117 -2.0688 2.0649 C.3 1 noname 0.0197 29 C23 1.9351 -4.2751 4.0820 C.2 1 noname -0.0122 30 C24 -2.1569 0.7327 -0.6476 C.3 1 noname 0.0587 31 C25 0.3905 2.7358 -3.3448 C.2 1 noname 0.0145 32 C26 -0.7582 -0.1102 4.2263 C.3 1 noname 0.0086 33 C27 -1.3063 -2.5713 3.5374 C.3 1 noname 0.0086 34 Cl2 2.0336 -4.6947 5.7143 Cl 1 noname -0.0845 35 C28 -3.0260 0.6950 0.6110 C.3 1 noname -0.0384 36 C29 -1.9883 -0.6866 -1.1937 C.3 1 noname -0.0384 37 O3 0.0469 3.8635 -4.0071 O.3 1 noname -0.2748 38 N4 -1.0944 -1.5284 4.5987 N.3 1 noname -0.3141 39 C30 1.0345 4.8601 -3.7888 C.3 1 noname 0.0423 40 H1 5.3025 -6.3062 -0.5618 H 1 noname 0.0638 41 H2 6.3613 -2.1653 0.4631 H 1 noname 0.0638 42 H3 3.0397 -5.5288 -1.3911 H 1 noname 0.0626 43 H4 4.1189 -1.3741 -0.3793 H 1 noname 0.0626 44 H5 1.7322 -3.9061 -1.7423 H 1 noname 0.0623 45 H6 0.1581 -3.3932 0.1604 H 1 noname 0.0554 46 H7 2.9197 -1.7340 2.0079 H 1 noname 0.0626 47 H8 0.3703 -5.2161 1.1602 H 1 noname 0.0626 48 H9 1.8882 -0.3223 -3.7474 H 1 noname 0.0631 49 H10 3.2325 -2.5217 4.3770 H 1 noname 0.0638 50 H11 0.7471 -6.0447 3.5252 H 1 noname 0.0638 51 H12 -0.5348 3.4945 -1.5308 H 1 noname 0.0678 52 H13 1.4086 1.7741 -5.0181 H 1 noname 0.0650 53 H14 -0.4622 1.1209 2.4774 H 1 noname 0.0449 54 H15 -2.1639 0.3209 2.6452 H 1 noname 0.0449 55 H16 -2.4456 -1.7809 1.8744 H 1 noname 0.0449 56 H17 -0.9207 -2.7965 1.4188 H 1 noname 0.0449 57 H18 -2.5994 1.3844 -1.4010 H 1 noname 0.0602 58 H19 0.3248 -0.0400 4.3272 H 1 noname 0.0441 59 H20 -1.4048 0.5072 4.8499 H 1 noname 0.0441 60 H21 -2.2770 -3.0064 3.7749 H 1 noname 0.0441 61 H22 -0.4080 -3.1872 3.5795 H 1 noname 0.0441 62 H23 -3.2180 -0.3414 0.8890 H 1 noname 0.0257 63 H24 -2.5073 1.1997 1.4260 H 1 noname 0.0257 64 H25 -3.9720 1.1997 0.4146 H 1 noname 0.0257 65 H26 -1.9049 -1.3878 -0.3634 H 1 noname 0.0257 66 H27 -2.8536 -0.9465 -1.8034 H 1 noname 0.0257 67 H28 -1.0861 -0.7365 -1.8034 H 1 noname 0.0257 68 H29 -1.1788 -1.7832 5.5724 H 1 noname 0.1223 69 H30 1.1760 5.0029 -2.7175 H 1 noname 0.0535 70 H31 1.9750 4.5448 -4.2406 H 1 noname 0.0535 71 H32 0.7107 5.7977 -4.2406 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 17 23 2 25 18 24 1 26 18 25 1 27 19 26 2 28 21 27 1 29 21 28 1 30 22 29 2 31 23 29 1 32 24 30 1 33 25 31 2 34 26 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 33 38 1 43 37 39 1 44 3 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 8 44 1 49 10 45 1 50 16 46 1 51 17 47 1 52 19 48 1 53 22 49 1 54 23 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1