@MOLECULE DB02550 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3028 3.6577 0.2806 Cl 1 noname -0.0700 2 C1 3.7040 3.9994 0.6967 C.2 1 noname 0.0124 3 C2 3.3980 5.1739 1.3742 C.2 1 noname 0.0628 4 C3 2.6928 3.1064 0.3622 C.2 1 noname -0.0153 5 O1 4.3802 6.0412 1.6992 O.3 1 noname -0.2575 6 C4 2.0807 5.4554 1.7171 C.2 1 noname 0.0560 7 C5 1.3755 3.3879 0.7050 C.2 1 noname -0.0208 8 C6 3.0142 1.8727 -0.3494 C.3 1 noname 0.0739 9 C7 4.5549 6.9754 0.6441 C.3 1 noname 0.0425 10 O2 1.7835 6.5961 2.3751 O.3 1 noname -0.2566 11 C8 1.0694 4.5624 1.3825 C.2 1 noname 0.0355 12 C9 1.7900 1.1118 -0.5819 C.2 1 noname -0.0316 13 C10 1.8489 6.3660 3.7748 C.3 1 noname 0.0425 14 O3 -0.2100 4.8358 1.7155 O.3 1 noname -0.2657 15 N1 1.2918 0.1894 0.2707 N.2 1 noname -0.2229 16 N2 1.0085 1.2394 -1.6781 N.3 1 noname 0.0218 17 C11 -0.8282 5.5617 0.6633 C.3 1 noname 0.0424 18 C12 0.1757 -0.2771 -0.3046 C.2 1 noname 0.0117 19 C13 -0.0376 0.4086 -1.5014 C.2 1 noname 0.1132 20 C14 1.2424 2.0771 -2.7879 C.3 1 noname -0.0395 21 C15 -0.7707 -1.2468 0.1068 C.2 1 noname 0.0844 22 N3 -1.1548 0.1942 -2.2702 N.2 1 noname -0.2029 23 C16 2.0603 1.3193 -3.8356 C.3 1 noname -0.0259 24 N4 -1.8572 -1.4343 -0.7041 N.2 1 noname -0.2111 25 N5 -0.6100 -1.9480 1.2373 N.3 1 noname -0.1006 26 C17 -2.0854 -0.7302 -1.8666 C.2 1 noname 0.1328 27 C18 2.3140 2.2283 -5.0398 C.3 1 noname 0.0101 28 F1 -3.1617 -0.9376 -2.5674 F 1 noname -0.0898 29 C19 3.0421 1.5537 -5.9724 C.1 1 noname -0.1112 30 C20 3.6804 0.9622 -6.7900 C.1 1 noname -0.1154 31 H1 0.5824 2.6876 0.4427 H 1 noname 0.0654 32 H2 3.3943 2.1641 -1.3286 H 1 noname 0.0396 33 H3 3.6335 1.2756 0.3199 H 1 noname 0.0396 34 H4 4.7101 6.4404 -0.2928 H 1 noname 0.0535 35 H5 3.6664 7.6014 0.5622 H 1 noname 0.0535 36 H6 5.4224 7.6014 0.8531 H 1 noname 0.0535 37 H7 1.8579 5.2930 3.9665 H 1 noname 0.0535 38 H8 2.7585 6.8141 4.1745 H 1 noname 0.0535 39 H9 0.9805 6.8141 4.2576 H 1 noname 0.0535 40 H10 -1.2525 4.8643 -0.0589 H 1 noname 0.0535 41 H11 -1.6206 6.1891 1.0713 H 1 noname 0.0535 42 H12 -0.0859 6.1891 0.1697 H 1 noname 0.0535 43 H13 0.2575 2.2810 -3.2081 H 1 noname 0.0474 44 H14 1.8528 2.8962 -2.4076 H 1 noname 0.0474 45 H15 3.0320 1.1127 -3.3870 H 1 noname 0.0292 46 H16 1.4367 0.4975 -4.1875 H 1 noname 0.0292 47 H17 0.3165 -2.2123 1.5403 H 1 noname 0.1258 48 H18 -1.4154 -2.2123 1.7864 H 1 noname 0.1258 49 H19 1.3620 2.4359 -5.5284 H 1 noname 0.0402 50 H20 2.9574 3.0511 -4.7279 H 1 noname 0.0402 51 H21 4.3908 0.3040 -6.2899 H 1 noname 0.1237 @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 4 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 11 1 12 8 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 1 22 18 19 2 23 19 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 2 28 23 27 1 29 24 26 1 30 26 28 1 31 27 29 1 32 29 30 3 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 9 36 1 39 13 37 1 40 13 38 1 41 13 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 20 43 1 46 20 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 27 49 1 52 27 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1