@MOLECULE 91827069 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5184 -1.4836 -3.1491 Cl 1 noname -0.0704 2 O1 2.6331 -2.5713 0.2268 O.3 1 noname -0.2138 3 O2 1.3715 -4.2751 -0.5334 O.2 1 noname -0.2493 4 O3 2.1059 3.5580 -2.4566 O.2 1 noname -0.2917 5 O4 8.1060 0.2518 -5.5211 O.3 1 noname -0.2694 6 N1 -0.6314 -1.6920 0.0188 N.3 1 noname -0.0489 7 N2 0.8537 -0.4525 -1.2772 N.2 1 noname -0.2346 8 N3 -0.6116 0.6751 0.1844 N.2 1 noname -0.2578 9 N4 2.5720 0.6795 -2.3118 N.3 1 noname -0.0925 10 N5 1.7538 4.0869 -0.1459 N.3 1 noname -0.0692 11 N6 2.7213 7.4584 0.7400 N.2 1 noname -0.2098 12 N7 1.5581 5.7556 1.8594 N.2 1 noname -0.2098 13 C1 0.1862 -2.6101 0.7660 C.3 1 noname 0.1030 14 C2 -0.7663 -3.7614 1.0506 C.3 1 noname -0.0262 15 C3 -2.1859 -3.2607 0.7708 C.3 1 noname -0.0378 16 C4 -2.0074 -2.0067 -0.0804 C.3 1 noname 0.0070 17 C5 -0.1709 -0.4858 -0.3901 C.2 1 noname 0.0947 18 C6 1.4471 -3.2054 0.1088 C.2 1 noname 0.1441 19 C7 1.4784 0.7218 -1.5361 C.2 1 noname 0.0749 20 C8 1.0358 1.9554 -0.9892 C.2 1 noname 0.0027 21 C9 -0.0568 1.8834 -0.0924 C.2 1 noname 0.0467 22 C10 3.7453 -0.0319 -1.9717 C.3 1 noname 0.0266 23 C11 1.6824 3.2429 -1.3236 C.2 1 noname 0.0241 24 C12 4.8315 0.1193 -2.9479 C.2 1 noname -0.0509 25 C13 6.0000 -0.6350 -2.6299 C.2 1 noname -0.0119 26 C14 4.7577 0.9298 -4.1314 C.2 1 noname -0.0419 27 C15 2.3433 5.3682 -0.4580 C.3 1 noname 0.0632 28 C16 7.1254 -0.5990 -3.5000 C.2 1 noname 0.0159 29 C17 5.8734 0.9786 -5.0142 C.2 1 noname -0.0195 30 C18 7.0454 0.2109 -4.6867 C.2 1 noname 0.0302 31 C19 2.2028 6.1947 0.7298 C.2 1 noname 0.0705 32 C20 7.9842 -0.7769 -6.4922 C.3 1 noname 0.0424 33 C21 2.6129 8.2749 1.8335 C.2 1 noname 0.0193 34 C22 1.4108 6.5098 2.9843 C.2 1 noname 0.0193 35 C23 1.9451 7.8242 3.0106 C.2 1 noname 0.0087 36 H1 0.4551 -2.1298 1.7032 H 1 noname 0.0580 37 H2 -0.6832 -4.0513 2.0980 H 1 noname 0.0288 38 H3 -0.5440 -4.5719 0.3565 H 1 noname 0.0288 39 H4 -2.7305 -4.0128 0.1999 H 1 noname 0.0280 40 H5 -2.6596 -2.9871 1.7135 H 1 noname 0.0280 41 H6 -2.5975 -1.1936 0.3425 H 1 noname 0.0436 42 H7 -2.2523 -2.2044 -1.1239 H 1 noname 0.0436 43 H8 3.4666 -3.0868 0.2252 H 1 noname 0.2213 44 H9 -0.4237 2.7304 0.3415 H 1 noname 0.0849 45 H10 2.8078 1.5791 -2.5876 H 1 noname 0.1300 46 H11 3.5078 -1.0891 -1.8532 H 1 noname 0.0482 47 H12 4.1213 0.2712 -0.9945 H 1 noname 0.0482 48 H13 1.4459 3.8250 0.7359 H 1 noname 0.1318 49 H14 6.0286 -1.1990 -1.7805 H 1 noname 0.0642 50 H15 3.9142 1.4650 -4.3373 H 1 noname 0.0626 51 H16 1.8009 5.8258 -1.2854 H 1 noname 0.0516 52 H17 3.3624 5.3078 -0.8400 H 1 noname 0.0516 53 H18 5.8426 1.5460 -5.8613 H 1 noname 0.0650 54 H19 8.8405 -0.7439 -7.1659 H 1 noname 0.0535 55 H20 7.0671 -0.6311 -7.0630 H 1 noname 0.0535 56 H21 7.9515 -1.7455 -5.9934 H 1 noname 0.0535 57 H22 3.0128 9.2128 1.8063 H 1 noname 0.0840 58 H23 0.9225 6.1345 3.7974 H 1 noname 0.0840 59 H24 1.8557 8.4197 3.8338 H 1 noname 0.0654 @BOND 1 1 28 1 2 2 18 1 3 2 43 1 4 3 18 2 5 4 23 2 6 5 30 1 7 5 32 1 8 6 13 1 9 6 16 1 10 6 17 1 11 7 17 1 12 7 19 2 13 8 17 2 14 8 21 1 15 9 19 1 16 9 22 1 17 9 45 1 18 10 23 1 19 10 27 1 20 10 48 1 21 11 31 2 22 11 33 1 23 12 31 1 24 12 34 2 25 13 14 1 26 13 18 1 27 13 36 1 28 14 15 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 41 1 35 16 42 1 36 19 20 1 37 20 21 2 38 20 23 1 39 21 44 1 40 22 24 1 41 22 46 1 42 22 47 1 43 24 25 2 44 24 26 1 45 25 28 1 46 25 49 1 47 26 29 2 48 26 50 1 49 27 31 1 50 27 51 1 51 27 52 1 52 28 30 2 53 29 30 1 54 29 53 1 55 32 54 1 56 32 55 1 57 32 56 1 58 33 35 2 59 33 57 1 60 34 35 1 61 34 58 1 62 35 59 1 @SUBSTRUCTURE 1 noname 1