@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4171 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1336 1.7992 0.4496 Cl 1 noname -0.0766 2 C1 4.7226 2.1893 2.0526 C.2 1 noname 0.0158 3 C2 3.4875 1.8183 2.6547 C.2 1 noname 0.0269 4 C3 5.6765 2.9143 2.7926 C.2 1 noname -0.0208 5 C4 2.5205 1.0823 1.9207 C.2 1 noname 0.0579 6 C5 3.2395 2.1903 4.0058 C.2 1 noname 0.0158 7 C6 5.4205 3.2754 4.1227 C.2 1 noname -0.0362 8 C7 2.4855 -0.3366 1.9428 C.2 1 noname 0.1043 9 C8 1.5704 1.7633 1.1498 C.2 1 noname 0.0084 10 Cl2 1.8034 1.8044 4.8308 Cl 1 noname -0.0766 11 C9 4.2084 2.9144 4.7258 C.2 1 noname -0.0208 12 O1 3.3344 -0.9505 2.6318 O.2 1 noname -0.2741 13 N1 1.5364 -1.0355 1.2178 N.3 1 noname -0.1269 14 C10 0.6034 1.0554 0.4088 C.2 1 noname -0.0201 15 C11 0.5943 -0.3635 0.4469 C.2 1 noname 0.0051 16 C12 1.5323 -2.4734 1.2688 C.3 1 noname -0.0003 17 C13 -0.3506 1.7364 -0.3701 C.2 1 noname 0.0105 18 C14 -0.3866 -1.0434 -0.3110 C.2 1 noname -0.0085 19 N2 -1.2676 1.0335 -1.0760 N.2 1 noname -0.2659 20 C15 -1.3177 -0.3204 -1.0749 C.2 1 noname 0.0304 21 N3 -2.2457 -0.9843 -1.7929 N.3 1 noname -0.1077 22 C16 -3.2338 -0.3303 -2.5738 C.3 1 noname 0.0142 23 C17 -4.1078 -1.3773 -3.2828 C.3 1 noname 0.0112 24 N4 -4.5879 -2.4242 -2.3487 N.3 1 noname -0.3025 25 C18 -5.6830 -1.9072 -1.4967 C.3 1 noname -0.0046 26 C19 -5.0329 -3.6232 -3.0957 C.3 1 noname -0.0046 27 C20 -5.7940 -2.7202 -0.1996 C.3 1 noname -0.0524 28 C21 -3.8340 -4.4782 -3.5306 C.3 1 noname -0.0524 29 H1 6.5665 3.1844 2.3697 H 1 noname 0.0638 30 H2 6.1185 3.7994 4.6518 H 1 noname 0.0623 31 H3 1.5794 2.7864 1.1218 H 1 noname 0.0638 32 H4 4.0404 3.1864 5.6959 H 1 noname 0.0638 33 H5 1.6823 -2.8774 0.2669 H 1 noname 0.0403 34 H6 0.5742 -2.8244 1.6569 H 1 noname 0.0403 35 H7 2.3153 -2.8804 1.9099 H 1 noname 0.0403 36 H8 -0.3606 2.7565 -0.4100 H 1 noname 0.0846 37 H9 -0.4287 -2.0614 -0.3109 H 1 noname 0.0673 38 H10 -2.2508 -1.9543 -1.7669 H 1 noname 0.1296 39 H11 -3.8509 0.3017 -1.9358 H 1 noname 0.0445 40 H12 -2.7549 0.2957 -3.3288 H 1 noname 0.0445 41 H13 -4.9549 -0.8802 -3.7597 H 1 noname 0.0443 42 H14 -3.4959 -1.8282 -4.0637 H 1 noname 0.0443 43 H15 -5.4870 -0.8751 -1.2086 H 1 noname 0.0427 44 H16 -6.6330 -1.9381 -2.0336 H 1 noname 0.0427 45 H17 -5.6610 -4.2502 -2.4646 H 1 noname 0.0427 46 H18 -5.6130 -3.3311 -3.9736 H 1 noname 0.0427 47 H19 -6.5461 -2.2651 0.4463 H 1 noname 0.0243 48 H20 -6.0861 -3.7471 -0.4136 H 1 noname 0.0243 49 H21 -4.8330 -2.7171 0.3153 H 1 noname 0.0243 50 H22 -4.1980 -5.4071 -3.9716 H 1 noname 0.0243 51 H23 -3.2330 -3.9491 -4.2686 H 1 noname 0.0243 52 H24 -3.2180 -4.7121 -2.6616 H 1 noname 0.0243 @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 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 30 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 31 1 18 11 32 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 33 1 25 16 34 1 26 16 35 1 27 17 19 2 28 17 36 1 29 18 20 2 30 18 37 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 38 1 35 22 23 1 36 22 39 1 37 22 40 1 38 23 24 1 39 23 41 1 40 23 42 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 43 1 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1