@MOLECULE 112500447 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.4962 2.7610 -0.4839 Cl 1 noname -0.1180 2 O1 6.0917 -1.7388 -1.1866 O.3 1 noname -0.3924 3 O2 -4.3386 -1.3940 0.2604 O.3 1 noname -0.3889 4 C1 2.7963 -0.0756 -0.8353 C.3 1 noname -0.0302 5 C2 1.2513 -0.2329 -1.0244 C.3 1 noname -0.0326 6 C3 3.5685 -1.4157 -1.0697 C.3 1 noname -0.0034 7 C4 0.7351 -1.2242 0.0878 C.3 1 noname -0.0290 8 C5 -0.8585 -1.3130 0.1368 C.3 1 noname -0.0068 9 C6 3.0490 -2.4891 -0.0593 C.3 1 noname -0.0448 10 C7 1.4916 -2.6037 -0.0070 C.3 1 noname -0.0487 11 C8 5.0138 -0.9008 -0.7636 C.3 1 noname 0.0598 12 C9 3.6294 0.9842 -1.6018 C.3 1 noname -0.0471 13 C10 0.4880 1.1237 -1.0603 C.3 1 noname -0.0294 14 C11 5.0929 0.5046 -1.4088 C.3 1 noname -0.0262 15 C12 -1.4546 0.0681 0.2675 C.2 1 noname -0.0502 16 C13 -0.6386 1.2776 -0.0117 C.3 1 noname 0.0554 17 C14 -1.2933 -2.2017 1.3816 C.3 1 noname -0.0410 18 C15 3.4497 -2.0125 -2.5230 C.3 1 noname -0.0569 19 C16 -1.3555 -2.0161 -1.1869 C.3 1 noname -0.0555 20 C17 -2.6661 -1.8656 2.0500 C.3 1 noname -0.0225 21 C18 -2.6840 0.2401 0.7816 C.2 1 noname -0.0524 22 C19 -3.5336 -0.8322 1.2814 C.3 1 noname 0.0726 23 H1 2.9125 0.2259 0.2147 H 1 noname 0.0312 24 H2 1.0606 -0.6815 -1.9991 H 1 noname 0.0309 25 H3 1.0215 -0.7970 1.0535 H 1 noname 0.0314 26 H4 3.4219 -2.2474 0.9353 H 1 noname 0.0273 27 H5 3.4781 -3.4637 -0.3184 H 1 noname 0.0273 28 H6 1.1682 -3.1518 -0.8914 H 1 noname 0.0270 29 H7 1.2395 -3.2319 0.8500 H 1 noname 0.0270 30 H8 5.1191 -0.7601 0.3187 H 1 noname 0.0605 31 H9 3.3714 0.9928 -2.6625 H 1 noname 0.0270 32 H10 3.4918 1.9959 -1.2019 H 1 noname 0.0270 33 H11 0.0714 1.2641 -2.0647 H 1 noname 0.0288 34 H12 1.1833 1.9520 -0.9107 H 1 noname 0.0288 35 H13 5.5939 0.4513 -2.3780 H 1 noname 0.0293 36 H14 5.6622 1.1761 -0.7550 H 1 noname 0.0293 37 H15 -0.1626 1.4880 0.9489 H 1 noname 0.0518 38 H16 -1.2887 -3.2651 1.1123 H 1 noname 0.0276 39 H17 -0.5491 -2.0966 2.1738 H 1 noname 0.0276 40 H18 4.0127 -2.9450 -2.6017 H 1 noname 0.0237 41 H19 2.4175 -2.2501 -2.7819 H 1 noname 0.0237 42 H20 3.8323 -1.3316 -3.2825 H 1 noname 0.0237 43 H21 -2.4142 -2.1381 -1.2911 H 1 noname 0.0239 44 H22 -1.0652 -1.4201 -2.0739 H 1 noname 0.0239 45 H23 -0.9695 -3.0567 -1.2429 H 1 noname 0.0239 46 H24 -3.2423 -2.7844 2.2113 H 1 noname 0.0296 47 H25 -2.4547 -1.4298 3.0318 H 1 noname 0.0296 48 H26 -3.0560 1.1519 0.9052 H 1 noname 0.0603 49 H27 -4.2921 -0.4325 1.9553 H 1 noname 0.0645 50 H28 5.9879 -2.5793 -0.6934 H 1 noname 0.2104 51 H29 -3.7282 -1.8995 -0.2686 H 1 noname 0.2108 @BOND 1 16 1 1 2 11 2 1 3 2 50 1 4 22 3 1 5 3 51 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 23 1 10 5 7 1 11 5 13 1 12 5 24 1 13 6 9 1 14 6 11 1 15 6 18 1 16 7 8 1 17 7 10 1 18 7 25 1 19 8 15 1 20 8 17 1 21 8 19 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 28 1 26 10 29 1 27 11 14 1 28 11 30 1 29 12 14 1 30 12 31 1 31 12 32 1 32 13 16 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 15 16 1 38 15 21 2 39 16 37 1 40 17 20 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 22 1 50 20 46 1 51 20 47 1 52 21 22 1 53 21 48 1 54 22 49 1 @SUBSTRUCTURE 1 noname 1