@MOLECULE 56962367 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.1807 -0.4412 -3.2762 Cl 1 noname -0.0830 2 F1 1.6604 -1.8523 -1.2341 F 1 noname -0.1677 3 F2 1.2489 -3.9481 -0.5628 F 1 noname -0.1677 4 F3 2.5059 -2.5941 0.7017 F 1 noname -0.1677 5 O1 -0.2767 -2.8953 1.8085 O.3 1 noname -0.2265 6 O2 8.1063 -1.2209 8.1195 O.3 1 noname -0.2139 7 O3 7.6740 -2.6849 6.4635 O.2 1 noname -0.2495 8 N1 -1.7695 0.2866 1.2320 N.3 1 noname -0.0219 9 N2 -0.6726 0.5793 1.8650 N.2 1 noname -0.3167 10 N3 9.5685 0.0149 5.9133 N.3 1 noname -0.3191 11 N4 0.1928 -4.0807 3.8267 N.2 1 noname -0.2186 12 N5 2.3044 -4.0432 4.8202 N.2 1 noname -0.2476 13 N6 0.6325 -5.4774 5.7023 N.3 1 noname -0.0779 14 C1 0.1358 -2.1583 0.6092 C.3 1 noname 0.1880 15 C2 -1.0528 -1.7135 -0.2355 C.2 1 noname -0.0228 16 C3 -1.8811 -0.5262 0.0472 C.2 1 noname 0.0099 17 C4 7.9989 -1.0960 4.4060 C.3 1 noname -0.0030 18 C5 1.4304 -2.6545 -0.1463 C.3 1 noname 0.4192 19 C6 -1.3289 -2.5254 -1.3985 C.2 1 noname -0.0339 20 C7 6.6354 -1.6051 4.2910 C.2 1 noname -0.0424 21 C8 -2.8618 -0.1583 -0.9449 C.2 1 noname -0.0108 22 C9 8.2031 -0.4949 5.7981 C.3 1 noname 0.0953 23 C10 4.0391 -2.5744 4.0718 C.2 1 noname -0.0289 24 C11 -2.3031 -2.1178 -2.3395 C.2 1 noname -0.0452 25 C12 0.5914 -3.1406 2.8898 C.2 1 noname 0.0718 26 C13 -3.0517 -0.9354 -2.1242 C.2 1 noname -0.0097 27 C14 2.7410 -3.0591 3.9623 C.2 1 noname 0.0363 28 C15 6.3519 -2.9189 4.6453 C.2 1 noname -0.0473 29 C16 5.6208 -0.7759 3.8271 C.2 1 noname -0.0473 30 C17 -2.7694 0.8821 1.9535 C.2 1 noname -0.0649 31 C18 5.0537 -3.4036 4.5357 C.2 1 noname -0.0308 32 C19 4.3227 -1.2606 3.7175 C.2 1 noname -0.0308 33 C20 1.8847 -2.5413 2.9776 C.2 1 noname 0.0039 34 C21 -0.8700 1.3223 2.9682 C.2 1 noname 0.0180 35 C22 -2.2357 1.5387 3.0726 C.2 1 noname -0.0008 36 C23 7.9807 -1.5237 6.8099 C.2 1 noname 0.1438 37 C24 1.0333 -4.5610 4.8106 C.2 1 noname 0.0916 38 C25 0.1587 1.8090 3.8828 C.3 1 noname 0.0398 39 H1 0.5256 -1.2278 0.9932 H 1 noname 0.0758 40 H2 8.1650 -0.3279 3.6507 H 1 noname 0.0337 41 H3 8.7054 -1.9123 4.2556 H 1 noname 0.0337 42 H4 -0.8186 -3.3969 -1.5416 H 1 noname 0.0627 43 H5 -3.4310 0.6754 -0.7992 H 1 noname 0.0658 44 H6 7.4966 0.3214 5.9486 H 1 noname 0.0575 45 H7 -2.4669 -2.6776 -3.1763 H 1 noname 0.0638 46 H8 7.0964 -3.5274 4.9857 H 1 noname 0.0625 47 H9 5.8289 0.1882 3.5671 H 1 noname 0.0625 48 H10 -3.7600 0.8525 1.7120 H 1 noname 0.0814 49 H11 4.8456 -4.3677 4.7957 H 1 noname 0.0629 50 H12 3.5781 -0.6521 3.3771 H 1 noname 0.0629 51 H13 2.1699 -1.7810 2.3603 H 1 noname 0.0690 52 H14 -2.7363 2.0555 3.7956 H 1 noname 0.0656 53 H15 9.7242 0.7351 5.2051 H 1 noname 0.1191 54 H16 9.7049 0.4164 6.8432 H 1 noname 0.1191 55 H17 0.6959 0.9619 4.3093 H 1 noname 0.0296 56 H18 -0.3086 2.3830 4.6829 H 1 noname 0.0296 57 H19 0.8568 2.4454 3.3390 H 1 noname 0.0296 58 H20 -0.2921 -5.7143 5.5293 H 1 noname 0.1273 59 H21 0.7107 -5.1129 6.5979 H 1 noname 0.1273 60 H22 7.5721 -1.7002 8.7867 H 1 noname 0.2213 @BOND 1 1 26 1 2 2 18 1 3 3 18 1 4 4 18 1 5 14 5 1 6 5 25 1 7 6 36 1 8 6 60 1 9 7 36 2 10 8 9 1 11 8 16 1 12 8 30 1 13 9 34 2 14 22 10 1 15 10 53 1 16 10 54 1 17 11 25 2 18 11 37 1 19 12 27 1 20 12 37 2 21 13 37 1 22 13 58 1 23 13 59 1 24 14 15 1 25 14 18 1 26 14 39 1 27 15 16 2 28 15 19 1 29 16 21 1 30 17 20 1 31 17 22 1 32 17 40 1 33 17 41 1 34 19 24 2 35 19 42 1 36 20 28 2 37 20 29 1 38 21 26 2 39 21 43 1 40 22 36 1 41 22 44 1 42 23 27 1 43 23 31 2 44 23 32 1 45 24 26 1 46 24 45 1 47 25 33 1 48 27 33 2 49 28 31 1 50 28 46 1 51 29 32 2 52 29 47 1 53 30 35 2 54 30 48 1 55 31 49 1 56 32 50 1 57 33 51 1 58 34 35 1 59 34 38 1 60 35 52 1 61 38 55 1 62 38 56 1 63 38 57 1 @SUBSTRUCTURE 1 noname 1