@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444004 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7058 -5.0363 -5.1248 Cl 1 noname -0.0642 2 C1 -0.0658 -4.3703 -3.7018 C.2 1 noname 0.0349 3 C2 -0.8988 -3.8632 -2.6797 C.2 1 noname 0.0270 4 C3 1.3341 -4.3232 -3.5447 C.2 1 noname -0.0097 5 F1 -2.2019 -3.8732 -2.7777 F 1 noname -0.1617 6 C4 -0.3249 -3.3192 -1.5167 C.2 1 noname -0.0008 7 C5 1.9130 -3.7862 -2.3787 C.2 1 noname -0.0240 8 C6 1.0710 -3.2731 -1.3706 C.2 1 noname -0.0392 9 N1 3.2700 -3.7231 -2.3156 N.3 1 noname 0.0049 10 C7 4.0550 -3.9291 -1.2206 C.2 1 noname 0.0442 11 N2 3.5129 -4.3060 -0.0325 N.2 1 noname -0.2405 12 C8 5.4549 -3.7590 -1.3075 C.2 1 noname -0.0127 13 C9 4.2558 -4.5210 1.0774 C.2 1 noname 0.0481 14 C10 6.2109 -3.9860 -0.1315 C.2 1 noname 0.0543 15 C11 6.1219 -3.3680 -2.4875 C.2 1 noname 0.0174 16 N3 5.5958 -4.3579 1.0154 N.2 1 noname -0.2501 17 C12 7.6068 -3.8250 -0.1444 C.2 1 noname 0.0349 18 C13 7.5169 -3.1849 -2.4934 C.2 1 noname 0.0245 19 C14 8.2688 -3.4229 -1.3224 C.2 1 noname 0.0519 20 N4 8.1128 -2.7999 -3.6484 N.3 1 noname -0.1258 21 O1 9.6217 -3.2628 -1.4083 O.3 1 noname -0.2606 22 C15 8.7628 -1.6258 -3.8304 C.2 1 noname 0.0402 23 C16 10.5037 -3.2168 -0.2823 C.3 1 noname 0.0898 24 O2 9.2548 -1.4078 -4.9593 O.2 1 noname -0.2743 25 N5 8.8707 -0.6958 -2.8543 N.3 1 noname -0.0568 26 C17 10.2886 -1.9718 0.5856 C.3 1 noname 0.0736 27 C18 11.9516 -3.0677 -0.7692 C.3 1 noname -0.0003 28 C19 9.4967 0.5621 -3.0483 C.3 1 noname 0.0272 29 O3 11.5866 -1.6657 1.0727 O.3 1 noname -0.3785 30 C20 12.5356 -1.9067 0.0447 C.3 1 noname 0.0494 31 C21 9.4277 1.3932 -1.7593 C.3 1 noname 0.0562 32 O4 8.0826 1.5182 -1.3142 O.3 1 noname -0.3949 33 H1 1.9430 -4.6792 -4.2847 H 1 noname 0.0656 34 H2 -0.9199 -2.9491 -0.7737 H 1 noname 0.0654 35 H3 1.4699 -2.8511 -0.5306 H 1 noname 0.0640 36 H4 3.7290 -3.5321 -3.1475 H 1 noname 0.1357 37 H5 3.8108 -4.8029 1.9504 H 1 noname 0.1062 38 H6 5.5969 -3.2039 -3.3464 H 1 noname 0.0648 39 H7 8.1398 -4.0049 0.7055 H 1 noname 0.0673 40 H8 8.0408 -3.3909 -4.4134 H 1 noname 0.1385 41 H9 10.4236 -4.1197 0.3257 H 1 noname 0.0633 42 H10 8.4827 -0.8867 -1.9873 H 1 noname 0.1324 43 H11 9.9196 -1.1497 -0.0282 H 1 noname 0.0593 44 H12 9.5986 -2.1677 1.4067 H 1 noname 0.0593 45 H13 11.9806 -2.8247 -1.8322 H 1 noname 0.0317 46 H14 12.5096 -3.9847 -0.5832 H 1 noname 0.0317 47 H15 8.9897 1.1052 -3.8473 H 1 noname 0.0457 48 H16 10.5427 0.4182 -3.3222 H 1 noname 0.0457 49 H17 13.5065 -2.1687 0.4677 H 1 noname 0.0567 50 H18 12.6285 -1.0217 -0.5862 H 1 noname 0.0567 51 H19 9.8326 2.3872 -1.9502 H 1 noname 0.0577 52 H20 10.0196 0.9122 -0.9812 H 1 noname 0.0577 53 H21 7.9736 2.0683 -0.5092 H 1 noname 0.2100 @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 33 1 8 6 8 2 9 6 34 1 10 7 9 1 11 7 8 1 12 8 35 1 13 9 10 1 14 9 36 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 37 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 38 1 26 17 19 1 27 17 39 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 40 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 41 1 39 25 28 1 40 25 42 1 41 26 29 1 42 26 43 1 43 26 44 1 44 27 30 1 45 27 45 1 46 27 46 1 47 28 31 1 48 28 47 1 49 28 48 1 50 29 30 1 51 30 49 1 52 30 50 1 53 31 32 1 54 31 51 1 55 31 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1