@MOLECULE 116088 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3740 -1.2055 2.8281 Cl 1 noname -0.0687 2 C1 1.7814 -0.7018 3.0646 C.2 1 noname 0.0472 3 C2 1.4026 0.0040 4.2410 C.2 1 noname 0.0742 4 C3 0.7793 -0.9689 2.0973 C.2 1 noname 0.0075 5 C4 0.0592 0.4219 4.5156 C.2 1 noname 0.0749 6 C5 2.4966 0.2815 5.1897 C.2 1 noname 0.0408 7 C6 -0.5757 -0.5503 2.3031 C.2 1 noname 0.0073 8 F1 -0.2437 1.0294 5.6255 F 1 noname -0.1557 9 C7 -0.9343 0.1479 3.5283 C.2 1 noname 0.0318 10 O1 2.8780 -0.6214 5.9655 O.2 1 noname -0.2895 11 N1 3.1607 1.6239 5.2429 N.3 1 noname -0.0635 12 C8 -1.5592 -0.8037 1.2685 C.2 1 noname 0.0477 13 C9 3.4512 2.0051 6.6579 C.3 1 noname 0.0065 14 C10 2.6475 2.7749 4.4226 C.3 1 noname 0.0065 15 N2 -2.5786 0.1152 1.2126 N.2 1 noname -0.2217 16 C11 -1.5565 -1.8907 0.3167 C.2 1 noname 0.0411 17 C12 2.1753 2.5106 7.4029 C.3 1 noname -0.0343 18 C13 1.3795 3.4614 5.0211 C.3 1 noname -0.0343 19 C14 -3.6137 0.0625 0.3240 C.2 1 noname 0.0455 20 C15 -0.6813 -2.8764 0.1785 C.1 1 noname -0.0100 21 C16 -2.6343 -1.9259 -0.5848 C.2 1 noname 0.0371 22 C17 1.4344 3.6072 6.5764 C.3 1 noname -0.0105 23 N3 -3.6103 -0.9775 -0.5591 N.2 1 noname -0.2304 24 C18 0.0939 -3.7875 0.0200 C.1 1 noname -0.0269 25 C19 -2.7085 -3.0018 -1.5689 C.3 1 noname 0.0467 26 C20 0.0163 3.7860 7.1223 C.3 1 noname 0.0622 27 C21 0.9577 -4.7871 -0.1404 C.2 1 noname -0.0258 28 C22 -4.0012 -3.7937 -1.3623 C.3 1 noname -0.0597 29 O2 0.0798 4.1821 8.4844 O.3 1 noname -0.3900 30 C23 -0.7103 4.8613 6.3119 C.3 1 noname -0.0361 31 C24 -0.7438 2.4628 7.0108 C.3 1 noname -0.0361 32 C25 2.1941 -4.7855 0.5778 C.2 1 noname 0.0129 33 C26 0.6773 -5.8828 -1.0240 C.2 1 noname -0.0243 34 N4 3.0532 -5.8485 0.3762 N.2 1 noname -0.2633 35 C27 1.5795 -6.9700 -1.2165 C.2 1 noname -0.0315 36 C28 2.7906 -6.9064 -0.4725 C.2 1 noname 0.0173 37 N5 3.6922 -7.8898 -0.5971 N.3 1 noname -0.1209 38 H1 1.0534 -1.5013 1.1865 H 1 noname 0.0645 39 H2 -1.9600 0.4697 3.7088 H 1 noname 0.0660 40 H3 3.7626 1.0827 7.1481 H 1 noname 0.0435 41 H4 4.1392 2.8481 6.5952 H 1 noname 0.0435 42 H5 3.4440 3.5186 4.4472 H 1 noname 0.0435 43 H6 2.3429 2.3338 3.4735 H 1 noname 0.0435 44 H7 1.4965 1.6599 7.4629 H 1 noname 0.0283 45 H8 2.5231 2.9957 8.3149 H 1 noname 0.0283 46 H9 1.3729 4.4765 4.6242 H 1 noname 0.0283 47 H10 0.5476 2.7889 4.8115 H 1 noname 0.0283 48 H11 -4.4036 0.8135 0.3199 H 1 noname 0.1061 49 H12 2.0463 4.4961 6.7295 H 1 noname 0.0333 50 H13 -2.7729 -2.5144 -2.5417 H 1 noname 0.0329 51 H14 -1.8751 -3.6686 -1.3476 H 1 noname 0.0329 52 H15 -4.1899 -3.9093 -0.2950 H 1 noname 0.0234 53 H16 -4.8323 -3.2591 -1.8224 H 1 noname 0.0234 54 H17 -3.9025 -4.7769 -1.8224 H 1 noname 0.0234 55 H18 0.1059 3.4021 9.0436 H 1 noname 0.2108 56 H19 -1.1876 5.5677 6.9911 H 1 noname 0.0259 57 H20 0.0070 5.3894 5.6836 H 1 noname 0.0259 58 H21 -1.4679 4.3929 5.6836 H 1 noname 0.0259 59 H22 -0.9616 2.0837 8.0093 H 1 noname 0.0259 60 H23 -1.6774 2.6243 6.4719 H 1 noname 0.0259 61 H24 -0.1339 1.7378 6.4719 H 1 noname 0.0259 62 H25 2.4763 -3.9888 1.2661 H 1 noname 0.0853 63 H26 -0.2638 -5.8896 -1.5739 H 1 noname 0.0637 64 H27 1.3575 -7.7977 -1.8901 H 1 noname 0.0656 65 H28 3.3872 -8.8515 -0.6441 H 1 noname 0.1257 66 H29 4.6767 -7.6693 -0.6441 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 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 26 31 1 34 27 32 2 35 27 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 22 49 1 53 25 50 1 54 25 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 31 60 1 64 31 61 1 65 32 62 1 66 33 63 1 67 35 64 1 68 37 65 1 69 37 66 1 @SUBSTRUCTURE 1 noname 1