@MOLECULE 91800020 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0530 -8.2390 -4.1570 Cl 1 noname -0.0844 2 O1 1.4989 -1.0620 -4.5844 O.3 1 noname -0.3331 3 O2 1.0248 -1.9909 -2.5043 O.3 1 noname -0.3158 4 O3 5.5573 -1.8262 -4.2472 O.3 1 noname -0.3873 5 O4 4.0934 -0.5839 -2.1269 O.3 1 noname -0.3849 6 O5 3.9489 -1.7198 -6.8179 O.3 1 noname -0.3869 7 O6 -0.1288 -3.4220 -4.9696 O.3 1 noname -0.2098 8 O7 1.7943 -4.5122 -5.1939 O.2 1 noname -0.2442 9 O8 -0.8262 -2.2005 0.2126 O.2 1 noname -0.2571 10 N1 2.3143 -2.9637 -0.8391 N.2 1 noname -0.2311 11 N2 -0.4343 -4.1074 -0.7921 N.3 1 noname -0.1227 12 C1 4.2299 -1.3402 -4.4512 C.3 1 noname 0.1139 13 C2 3.4681 -1.4115 -3.1045 C.3 1 noname 0.1335 14 C3 3.5103 -2.1903 -5.5453 C.3 1 noname 0.1186 15 C4 1.9336 -1.0936 -3.2069 C.3 1 noname 0.1900 16 C5 1.9369 -2.1437 -5.4414 C.3 1 noname 0.1743 17 C6 1.2170 -3.4201 -5.1572 C.2 1 noname 0.1515 18 C7 1.1666 -2.2131 -1.0840 C.3 1 noname 0.2254 19 C8 -0.0566 -2.8483 -0.5300 C.2 1 noname 0.1565 20 C9 2.6485 -4.1731 -1.1611 C.2 1 noname 0.0124 21 C10 1.6813 -5.0421 -1.7783 C.2 1 noname 0.0044 22 C11 0.2548 -5.0600 -1.5102 C.2 1 noname 0.0054 23 C12 4.0406 -4.4645 -0.8106 C.2 1 noname -0.0298 24 C13 2.0998 -5.9519 -2.7771 C.2 1 noname 0.0042 25 C14 -0.5623 -6.1056 -2.0300 C.2 1 noname -0.0182 26 C15 1.3127 -7.0511 -3.1945 C.2 1 noname -0.0059 27 C16 -0.0327 -7.1328 -2.8164 C.2 1 noname -0.0133 28 C17 4.6135 -3.9268 0.3963 C.2 1 noname -0.0345 29 C18 4.9912 -5.2409 -1.5682 C.2 1 noname -0.0345 30 C19 5.9113 -4.2561 0.8899 C.2 1 noname -0.0532 31 C20 6.2878 -5.5946 -1.1176 C.2 1 noname -0.0532 32 C21 6.7300 -5.1090 0.1263 C.2 1 noname -0.0523 33 H1 4.3263 -0.2991 -4.7731 H 1 noname 0.0658 34 H2 3.5947 -2.4418 -2.8005 H 1 noname 0.0682 35 H3 3.8616 -3.2229 -5.4777 H 1 noname 0.0662 36 H4 1.7387 -0.0820 -2.8394 H 1 noname 0.0952 37 H5 1.5561 -1.8645 -6.4234 H 1 noname 0.0743 38 H6 1.2681 -1.2513 -0.5877 H 1 noname 0.0968 39 H7 6.0528 -1.7874 -5.0918 H 1 noname 0.2106 40 H8 4.0974 0.3449 -2.4394 H 1 noname 0.2108 41 H9 3.5117 -2.2374 -7.5260 H 1 noname 0.2107 42 H10 -1.3079 -4.3637 -0.4708 H 1 noname 0.1372 43 H11 -0.5505 -4.1403 -4.4533 H 1 noname 0.2214 44 H12 2.9513 -5.7802 -3.2611 H 1 noname 0.0645 45 H13 -1.5852 -6.1341 -1.8599 H 1 noname 0.0640 46 H14 -0.6095 -7.9148 -3.1326 H 1 noname 0.0638 47 H15 4.0870 -3.2688 0.9526 H 1 noname 0.0629 48 H16 4.8535 -5.5620 -2.4985 H 1 noname 0.0629 49 H17 6.2396 -3.8803 1.7795 H 1 noname 0.0622 50 H18 6.8897 -6.1908 -1.6856 H 1 noname 0.0622 51 H19 7.6496 -5.3768 0.4771 H 1 noname 0.0622 @BOND 1 1 26 1 2 2 15 1 3 2 16 1 4 15 3 1 5 18 3 1 6 12 4 1 7 4 39 1 8 13 5 1 9 5 40 1 10 14 6 1 11 6 41 1 12 7 17 1 13 7 43 1 14 8 17 2 15 9 19 2 16 10 18 1 17 10 20 2 18 11 19 1 19 11 22 1 20 11 42 1 21 12 13 1 22 12 14 1 23 12 33 1 24 13 15 1 25 13 34 1 26 14 16 1 27 14 35 1 28 15 36 1 29 16 17 1 30 16 37 1 31 18 19 1 32 18 38 1 33 20 21 1 34 20 23 1 35 21 22 2 36 21 24 1 37 22 25 1 38 23 28 2 39 23 29 1 40 24 26 2 41 24 44 1 42 25 27 2 43 25 45 1 44 26 27 1 45 27 46 1 46 28 30 1 47 28 47 1 48 29 31 2 49 29 48 1 50 30 32 2 51 30 49 1 52 31 32 1 53 31 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1