@MOLECULE DB07495 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7652 1.3535 0.2089 Cl 1 noname -0.0735 2 C1 2.0783 1.3892 0.1174 C.2 1 noname 0.0049 3 C2 1.3133 2.5799 0.0318 C.2 1 noname 0.0387 4 C3 1.4430 0.1332 0.0900 C.2 1 noname 0.0070 5 O1 1.9197 3.7474 -0.1961 O.3 1 noname -0.2760 6 C4 -0.0903 2.5841 0.1110 C.2 1 noname 0.0103 7 C5 0.0357 0.0733 -0.0093 C.2 1 noname -0.0092 8 C6 -0.7095 1.3157 0.1094 C.2 1 noname 0.0265 9 C7 -0.5762 -1.2020 -0.2482 C.2 1 noname -0.0471 10 O2 -2.0615 1.3909 0.1518 O.3 1 noname -0.2799 11 N1 -1.8571 -1.3338 0.1139 N.3 1 noname -0.0047 12 C8 -0.1900 -2.4230 -0.8859 C.2 1 noname 0.0542 13 N2 -2.3385 -2.4514 -0.2672 N.2 1 noname -0.2591 14 C9 1.0727 -2.8701 -1.4145 C.2 1 noname -0.0477 15 C10 -1.4012 -3.1409 -0.9184 C.2 1 noname 0.0759 16 C11 1.1574 -3.4561 -2.7316 C.2 1 noname -0.0255 17 C12 2.2596 -2.7688 -0.5983 C.2 1 noname -0.0255 18 C13 -1.8822 -4.3262 -1.5339 C.2 1 noname 0.0516 19 C14 2.4280 -3.8684 -3.2576 C.2 1 noname -0.0236 20 C15 3.5304 -3.1845 -1.0916 C.2 1 noname -0.0236 21 O3 -3.0231 -4.2539 -2.0674 O.2 1 noname -0.2827 22 N3 -1.3588 -5.5769 -1.6376 N.3 1 noname -0.0666 23 C16 3.5641 -3.7258 -2.4013 C.2 1 noname 0.0111 24 C17 -0.1270 -6.0945 -1.1715 C.3 1 noname 0.0002 25 O4 4.7557 -4.0850 -2.8997 O.3 1 noname -0.2764 26 C18 -0.0189 -7.5730 -1.5502 C.3 1 noname -0.0522 27 C19 4.9907 -5.4575 -2.6217 C.3 1 noname 0.0423 28 H1 2.0333 -0.7814 0.1449 H 1 noname 0.0647 29 H2 2.1363 4.1643 0.6411 H 1 noname 0.2182 30 H3 -0.6614 3.5107 0.1699 H 1 noname 0.0678 31 H4 -2.3526 1.4071 1.0665 H 1 noname 0.2182 32 H5 -2.4061 -0.6569 0.6242 H 1 noname 0.1755 33 H6 0.2574 -3.5880 -3.3321 H 1 noname 0.0630 34 H7 2.1946 -2.3692 0.4137 H 1 noname 0.0630 35 H8 2.5260 -4.2729 -4.2650 H 1 noname 0.0650 36 H9 4.4369 -3.0925 -0.4933 H 1 noname 0.0650 37 H10 -1.9714 -6.2109 -2.1304 H 1 noname 0.1313 38 H11 0.6421 -5.5480 -1.7174 H 1 noname 0.0430 39 H12 -0.1766 -6.0260 -0.0847 H 1 noname 0.0430 40 H13 0.0252 -8.1778 -0.6444 H 1 noname 0.0243 41 H14 -0.8902 -7.8620 -2.1380 H 1 noname 0.0243 42 H15 0.8851 -7.7323 -2.1380 H 1 noname 0.0243 43 H16 5.0169 -5.6105 -1.5428 H 1 noname 0.0535 44 H17 4.1906 -6.0581 -3.0545 H 1 noname 0.0535 45 H18 5.9451 -5.7577 -3.0545 H 1 noname 0.0535 @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 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 20 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 10 31 1 34 11 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 22 37 1 40 24 38 1 41 24 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1