@MOLECULE 116092 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3777 -1.2037 2.8295 Cl 1 noname -0.0687 2 C1 1.7837 -0.7037 3.0642 C.2 1 noname 0.0472 3 C2 1.4020 0.0014 4.2401 C.2 1 noname 0.0742 4 C3 0.7833 -0.9732 2.0958 C.2 1 noname 0.0075 5 C4 0.0573 0.4161 4.5132 C.2 1 noname 0.0749 6 C5 2.4943 0.2815 5.1900 C.2 1 noname 0.0408 7 C6 -0.5729 -0.5578 2.3001 C.2 1 noname 0.0073 8 F1 -0.2482 1.0230 5.6227 F 1 noname -0.1557 9 C7 -0.9345 0.1397 3.5249 C.2 1 noname 0.0318 10 O1 2.8769 -0.6204 5.9663 O.2 1 noname -0.2895 11 N1 3.1552 1.6254 5.2438 N.3 1 noname -0.0635 12 C8 -1.5547 -0.8135 1.2644 C.2 1 noname 0.0477 13 C9 3.4433 2.0074 6.6590 C.3 1 noname 0.0064 14 C10 2.6403 2.7751 4.4227 C.3 1 noname 0.0064 15 N2 -2.5762 0.1030 1.2073 N.2 1 noname -0.2217 16 C11 -1.5484 -1.9006 0.3127 C.2 1 noname 0.0411 17 C12 2.1654 2.5100 7.4026 C.3 1 noname -0.0346 18 C13 1.3700 3.4587 5.0198 C.3 1 noname -0.0346 19 C14 -3.6101 0.0478 0.3176 C.2 1 noname 0.0455 20 C15 -0.6708 -2.8843 0.1756 C.1 1 noname -0.0100 21 C16 -2.6251 -1.9385 -0.5899 C.2 1 noname 0.0371 22 C17 1.4228 3.6048 6.5752 C.3 1 noname -0.0131 23 N3 -3.6033 -0.9922 -0.5654 N.2 1 noname -0.2304 24 C18 0.1068 -3.7937 0.0181 C.1 1 noname -0.0269 25 C19 -2.6958 -3.0146 -1.5740 C.3 1 noname 0.0467 26 C20 0.0037 3.7804 7.1195 C.3 1 noname 0.0542 27 C21 0.9730 -4.7913 -0.1413 C.2 1 noname -0.0258 28 C22 -3.9869 -3.8095 -1.3687 C.3 1 noname -0.0597 29 O2 0.0649 4.1768 8.4817 O.3 1 noname -0.3930 30 C23 -0.7244 4.8539 6.3082 C.3 1 noname -0.0387 31 C24 2.2086 -4.7867 0.5782 C.2 1 noname 0.0129 32 C25 0.6961 -5.8877 -1.0251 C.2 1 noname -0.0243 33 N4 3.0704 -5.8477 0.3777 N.2 1 noname -0.2633 34 C26 1.6011 -6.9728 -1.2165 C.2 1 noname -0.0315 35 C27 2.8112 -6.9062 -0.4711 C.2 1 noname 0.0173 36 N5 3.7152 -7.8876 -0.5947 N.3 1 noname -0.1209 37 H1 1.0596 -1.5050 1.1854 H 1 noname 0.0645 38 H2 -1.9611 0.4591 3.7042 H 1 noname 0.0660 39 H3 3.7563 1.0858 7.1497 H 1 noname 0.0435 40 H4 4.1294 2.8520 6.5970 H 1 noname 0.0435 41 H5 3.4350 3.5207 4.4481 H 1 noname 0.0435 42 H6 2.3377 2.3332 3.4734 H 1 noname 0.0435 43 H7 1.4885 1.6577 7.4619 H 1 noname 0.0283 44 H8 2.5111 2.9960 8.3149 H 1 noname 0.0283 45 H9 1.3615 4.4738 4.6228 H 1 noname 0.0283 46 H10 0.5399 2.7843 4.8094 H 1 noname 0.0283 47 H11 -4.4018 0.7969 0.3125 H 1 noname 0.1061 48 H12 2.0325 4.4952 6.7288 H 1 noname 0.0330 49 H13 -2.7603 -2.5274 -2.5469 H 1 noname 0.0329 50 H14 -1.8611 -3.6794 -1.3517 H 1 noname 0.0329 51 H15 -0.5439 2.8380 7.1146 H 1 noname 0.0600 52 H16 -4.1761 -3.9260 -0.3016 H 1 noname 0.0234 53 H17 -4.8188 -3.2765 -1.8291 H 1 noname 0.0234 54 H18 -3.8856 -4.7923 -1.8291 H 1 noname 0.0234 55 H19 0.0900 3.3969 9.0410 H 1 noname 0.2104 56 H20 -1.2032 5.5599 6.9868 H 1 noname 0.0257 57 H21 -0.0079 5.3830 5.6798 H 1 noname 0.0257 58 H22 -1.4809 4.3838 5.6798 H 1 noname 0.0257 59 H23 2.4882 -3.9892 1.2667 H 1 noname 0.0853 60 H24 -0.2444 -5.8967 -1.5760 H 1 noname 0.0637 61 H25 1.3817 -7.8010 -1.8902 H 1 noname 0.0656 62 H26 3.4126 -8.8501 -0.6413 H 1 noname 0.1257 63 H27 4.6992 -7.6648 -0.6413 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 26 22 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1