@MOLECULE 71587798 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5788 3.8567 -0.1698 Cl 1 noname -0.0811 2 O1 0.2576 2.7311 -3.6244 O.3 1 noname -0.1969 3 O2 4.9662 -1.0496 -2.7462 O.3 1 noname -0.3749 4 O3 2.3048 -0.3991 -1.4549 O.2 1 noname -0.2851 5 O4 4.2611 -0.1474 0.1367 O.3 1 noname -0.2759 6 O5 8.2492 0.3265 -1.9073 O.2 1 noname -0.2815 7 O6 -1.8142 2.0228 -2.9447 O.2 1 noname -0.2539 8 O7 -1.9521 1.9783 -0.0271 O.3 1 noname -0.2758 9 O8 7.9508 1.2203 0.9332 O.2 1 noname -0.2893 10 N1 7.4215 2.2479 -3.9057 N.3 1 noname -0.2990 11 N2 6.6419 -0.4894 1.5182 N.3 1 noname -0.0816 12 C1 5.1090 1.3799 -3.1511 C.3 1 noname 0.0245 13 C2 2.6176 2.1876 -3.6864 C.3 1 noname 0.0001 14 C3 4.0843 2.5759 -3.3324 C.3 1 noname -0.0385 15 C4 4.5322 0.2129 -2.2168 C.3 1 noname 0.1739 16 C5 1.5239 3.1190 -3.0530 C.3 1 noname 0.1060 17 C6 6.5506 1.8738 -2.7116 C.3 1 noname 0.0796 18 C7 2.3598 0.6596 -3.4911 C.3 1 noname 0.0155 19 C8 3.0371 0.1512 -2.3028 C.2 1 noname 0.1607 20 C9 5.0879 0.2156 -0.8538 C.2 1 noname 0.0460 21 C10 1.2605 2.9533 -1.5869 C.2 1 noname 0.0525 22 C11 7.1347 0.8881 -1.7396 C.2 1 noname 0.1520 23 C12 1.6776 4.6134 -3.4419 C.3 1 noname -0.0305 24 C13 6.3974 0.4938 -0.6254 C.2 1 noname 0.1166 25 C14 -0.0642 2.5307 -1.4378 C.2 1 noname 0.0446 26 C15 -0.6520 2.3909 -2.6842 C.2 1 noname 0.1054 27 C16 2.0376 3.1876 -0.4065 C.2 1 noname 0.0050 28 C17 8.7742 2.7918 -3.5652 C.3 1 noname -0.0129 29 C18 6.7825 3.2290 -4.8464 C.3 1 noname -0.0129 30 C19 7.0234 0.4295 0.6145 C.2 1 noname 0.0503 31 C20 -0.6576 2.3325 -0.1698 C.2 1 noname 0.0544 32 C21 1.4656 2.9324 0.8416 C.2 1 noname 0.0081 33 C22 0.1389 2.5386 0.9733 C.2 1 noname -0.0038 34 H1 5.2067 0.9038 -4.1115 H 1 noname 0.0362 35 H2 2.5311 2.3067 -4.7575 H 1 noname 0.0340 36 H3 4.1273 3.1236 -2.4165 H 1 noname 0.0275 37 H4 4.3233 3.3300 -4.0485 H 1 noname 0.0275 38 H5 6.4551 2.7736 -2.0973 H 1 noname 0.0557 39 H6 1.2986 0.3964 -3.4649 H 1 noname 0.0351 40 H7 2.7843 0.0871 -4.3212 H 1 noname 0.0351 41 H8 2.5863 5.0301 -3.0225 H 1 noname 0.0263 42 H9 0.8322 5.1912 -3.0702 H 1 noname 0.0263 43 H10 1.7059 4.7273 -4.5282 H 1 noname 0.0263 44 H11 4.6377 -1.0621 -3.6692 H 1 noname 0.2120 45 H12 9.3151 3.0072 -4.4900 H 1 noname 0.0394 46 H13 8.6684 3.7079 -2.9816 H 1 noname 0.0394 47 H14 9.3999 2.0835 -3.0031 H 1 noname 0.0394 48 H15 7.4303 3.5097 -5.6812 H 1 noname 0.0394 49 H16 5.9038 2.8172 -5.3370 H 1 noname 0.0394 50 H17 6.5083 4.1413 -4.3048 H 1 noname 0.0394 51 H18 4.6937 0.0896 0.9848 H 1 noname 0.2179 52 H19 2.0017 3.0484 1.7052 H 1 noname 0.0639 53 H20 -0.2593 2.4092 1.8962 H 1 noname 0.0650 54 H21 5.9841 -1.1390 1.2528 H 1 noname 0.1274 55 H22 7.0002 -0.4715 2.4242 H 1 noname 0.1274 56 H23 -2.1643 1.8925 0.9258 H 1 noname 0.2182 @BOND 1 1 27 1 2 2 16 1 3 2 26 1 4 15 3 1 5 3 44 1 6 4 19 2 7 5 20 1 8 5 51 1 9 6 22 2 10 7 26 2 11 8 31 1 12 8 56 1 13 9 30 2 14 17 10 1 15 10 28 1 16 10 29 1 17 11 30 1 18 11 54 1 19 11 55 1 20 12 14 1 21 12 15 1 22 12 17 1 23 12 34 1 24 13 14 1 25 13 16 1 26 13 18 1 27 13 35 1 28 14 36 1 29 14 37 1 30 15 19 1 31 15 20 1 32 16 21 1 33 16 23 1 34 17 22 1 35 17 38 1 36 18 19 1 37 18 39 1 38 18 40 1 39 20 24 2 40 21 25 1 41 21 27 2 42 22 24 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 30 1 47 25 26 1 48 25 31 2 49 27 32 1 50 28 45 1 51 28 46 1 52 28 47 1 53 29 48 1 54 29 49 1 55 29 50 1 56 31 33 1 57 32 33 2 58 32 52 1 59 33 53 1 @SUBSTRUCTURE 1 noname 1