@MOLECULE DB04644 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7691 -0.9884 1.9387 Cl 1 noname -0.0705 2 C1 0.4041 -0.0327 0.5973 C.2 1 noname 0.0384 3 C2 1.1893 -0.1120 -0.5470 C.2 1 noname 0.0216 4 C3 -0.6819 0.8340 0.6362 C.2 1 noname 0.0173 5 C4 2.2753 -0.9787 -0.5859 C.2 1 noname 0.0616 6 C5 0.8885 0.6754 -1.6522 C.2 1 noname 0.0026 7 C6 -0.9827 1.6214 -0.4691 C.2 1 noname 0.0125 8 O1 2.6325 -1.4848 -1.6717 O.2 1 noname -0.2867 9 N1 2.9394 -1.2718 0.5405 N.3 1 noname 0.0895 10 C7 -0.1975 1.5421 -1.6133 C.2 1 noname -0.0126 11 Cl2 -2.3007 2.6733 -0.4218 Cl 1 noname -0.0789 12 C8 3.9863 -2.1073 0.5029 C.2 1 noname 0.0785 13 O2 4.3435 -2.6133 -0.5828 O.2 1 noname -0.2672 14 N2 4.6504 -2.4004 1.6293 N.3 1 noname -0.1369 15 C9 5.6973 -3.2359 1.5918 C.2 1 noname -0.0422 16 C10 6.3861 -3.5399 2.7602 C.2 1 noname -0.0290 17 C11 6.0945 -3.7986 0.3844 C.2 1 noname -0.0365 18 C12 7.4722 -4.4066 2.7213 C.2 1 noname -0.0276 19 C13 5.9690 -2.9488 4.0284 C.3 1 noname 0.0072 20 C14 7.1805 -4.6653 0.3455 C.2 1 noname -0.0349 21 C15 7.8693 -4.9693 1.5139 C.2 1 noname -0.0090 22 C16 8.1957 -4.7259 3.9485 C.3 1 noname 0.0102 23 O3 8.9241 -5.8111 1.4761 O.3 1 noname -0.2759 24 C17 10.1136 -5.0695 1.2493 C.3 1 noname 0.0539 25 C18 11.3090 -6.0235 1.2064 C.3 1 noname -0.0197 26 C19 12.5907 -5.2244 0.9621 C.3 1 noname 0.0356 27 C20 13.7314 -6.1348 0.9211 C.2 1 noname 0.1348 28 O4 14.8825 -5.6862 0.7310 O.2 1 noname -0.2559 29 O5 13.5429 -7.4610 1.0887 O.3 1 noname -0.2189 30 H1 -1.2977 0.8962 1.5335 H 1 noname 0.0654 31 H2 1.5043 0.6132 -2.5495 H 1 noname 0.0631 32 H3 2.6508 -0.8629 1.4178 H 1 noname 0.1418 33 H4 -0.4333 2.1596 -2.4800 H 1 noname 0.0638 34 H5 4.3618 -1.9915 2.5066 H 1 noname 0.1385 35 H6 5.5543 -3.5602 -0.5318 H 1 noname 0.0640 36 H7 5.7352 -3.7414 4.7391 H 1 noname 0.0280 37 H8 6.7756 -2.3319 4.4245 H 1 noname 0.0280 38 H9 5.0847 -2.3319 3.8682 H 1 noname 0.0280 39 H10 7.4919 -5.1066 -0.6013 H 1 noname 0.0650 40 H11 8.2616 -5.8081 4.0603 H 1 noname 0.0280 41 H12 9.1995 -4.3040 3.8987 H 1 noname 0.0280 42 H13 7.6661 -4.3040 4.8027 H 1 noname 0.0280 43 H14 9.9974 -4.6291 0.2590 H 1 noname 0.0572 44 H15 10.2261 -4.4262 2.1220 H 1 noname 0.0572 45 H16 11.3967 -6.4628 2.2001 H 1 noname 0.0295 46 H17 11.1680 -6.6657 0.3371 H 1 noname 0.0295 47 H18 12.5208 -4.7865 -0.0337 H 1 noname 0.0373 48 H19 12.7495 -4.5836 1.8294 H 1 noname 0.0373 49 H20 13.5140 -7.6642 2.0265 H 1 noname 0.2213 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 18 21 2 22 18 22 1 23 20 21 1 24 21 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 2 30 27 29 1 31 4 30 1 32 6 31 1 33 9 32 1 34 10 33 1 35 14 34 1 36 17 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 29 49 1 @SUBSTRUCTURE 1 noname 1