@MOLECULE 110168148 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5045 -5.4486 -4.6057 Cl 1 noname 0.0000 2 O1 -2.1891 -6.2327 -2.2714 O.2 1 noname 0.0000 3 O2 -1.2038 -8.3618 -2.8217 O.3 1 noname 0.0000 4 N1 -2.4557 -1.0766 -0.3313 N.3 1 noname 0.0000 5 N2 -1.1489 -4.2691 -2.5802 N.3 1 noname 0.0000 6 N3 3.1658 -8.3475 -4.6511 N.3 1 noname 0.0000 7 C1 -2.2603 -3.5677 -2.0694 C.3 1 noname 0.0000 8 C2 -1.9878 -0.9818 -1.7674 C.3 1 noname 0.0000 9 C3 -2.9759 -2.4304 0.1106 C.3 1 noname 0.0000 10 C4 -2.3435 -2.1547 -2.7466 C.3 1 noname 0.0000 11 C5 -2.2636 -3.6620 -0.5076 C.3 1 noname 0.0000 12 C6 -1.4231 -0.5134 0.6063 C.3 1 noname 0.0000 13 C7 -1.9028 -0.3501 2.0055 C.2 1 noname 0.0000 14 C8 -1.1773 -5.6067 -2.6548 C.2 1 noname 0.0000 15 C9 -2.5936 0.8564 2.3603 C.2 1 noname 0.0000 16 C10 -1.8061 -1.4520 2.9226 C.2 1 noname 0.0000 17 C11 -0.0817 -6.2982 -3.1584 C.2 1 noname 0.0000 18 C12 -3.2876 0.9298 3.6065 C.2 1 noname 0.0000 19 C13 -2.5069 -1.3877 4.1717 C.2 1 noname 0.0000 20 C14 -3.2535 -0.2114 4.4820 C.2 1 noname 0.0000 21 C15 -0.1111 -7.6857 -3.2357 C.2 1 noname 0.0000 22 C16 1.0434 -5.6020 -3.5847 C.2 1 noname 0.0000 23 C17 0.9845 -8.3771 -3.7394 C.2 1 noname 0.0000 24 C18 2.1390 -6.2935 -4.0883 C.2 1 noname 0.0000 25 C19 2.1096 -7.6810 -4.1656 C.2 1 noname 0.0000 26 C20 -1.0706 -8.6785 -1.4439 C.3 1 noname 0.0000 27 H1 -3.2548 -0.4289 -0.2620 H 1 noname 0.0000 28 H2 -3.1453 -4.0932 -2.4282 H 1 noname 0.0000 29 H3 -2.3208 -0.0367 -2.1963 H 1 noname 0.0000 30 H4 -4.0458 -2.4913 -0.0891 H 1 noname 0.0000 31 H5 -2.9147 -2.4951 1.1970 H 1 noname 0.0000 32 H6 -0.9000 -1.0013 -1.7018 H 1 noname 0.0000 33 H7 -2.7784 -4.5720 -0.1996 H 1 noname 0.0000 34 H8 -3.3456 -2.0023 -3.1473 H 1 noname 0.0000 35 H9 -1.6918 -2.1213 -3.6197 H 1 noname 0.0000 36 H10 -1.2251 -3.6376 -0.1774 H 1 noname 0.0000 37 H11 -1.0738 0.4471 0.2275 H 1 noname 0.0000 38 H12 -0.6090 -1.2379 0.5832 H 1 noname 0.0000 39 H13 -0.3638 -3.7833 -2.8777 H 1 noname 0.0000 40 H14 -2.5890 1.6561 1.7271 H 1 noname 0.0000 41 H15 -1.2451 -2.2708 2.6875 H 1 noname 0.0000 42 H16 -3.7967 1.7734 3.8701 H 1 noname 0.0000 43 H17 -2.4725 -2.1686 4.8269 H 1 noname 0.0000 44 H18 -3.7810 -0.1788 5.3544 H 1 noname 0.0000 45 H19 1.0650 -4.5839 -3.5279 H 1 noname 0.0000 46 H20 0.9629 -9.3953 -3.7961 H 1 noname 0.0000 47 H21 2.9821 -9.2999 -4.6357 H 1 noname 0.0000 48 H22 3.3345 -8.0655 -5.5638 H 1 noname 0.0000 49 H23 -1.9529 -9.2244 -1.1096 H 1 noname 0.0000 50 H24 -0.9725 -7.7586 -0.8675 H 1 noname 0.0000 51 H25 -0.1842 -9.2956 -1.2970 H 1 noname 0.0000 @BOND 1 1 24 1 2 2 14 2 3 3 21 1 4 3 26 1 5 4 8 1 6 4 9 1 7 4 12 1 8 4 27 1 9 5 7 1 10 5 14 1 11 5 39 1 12 6 25 1 13 6 47 1 14 6 48 1 15 7 10 1 16 7 11 1 17 7 28 1 18 8 10 1 19 8 29 1 20 8 32 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 34 1 25 10 35 1 26 11 33 1 27 11 36 1 28 12 13 1 29 12 37 1 30 12 38 1 31 13 15 2 32 13 16 1 33 14 17 1 34 15 18 1 35 15 40 1 36 16 19 2 37 16 41 1 38 17 21 1 39 17 22 2 40 18 20 2 41 18 42 1 42 19 20 1 43 19 43 1 44 20 44 1 45 21 23 2 46 22 24 1 47 22 45 1 48 23 25 1 49 23 46 1 50 24 25 2 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1