@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444379 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.8909 -0.9639 -0.7009 Cl 1 noname -0.0718 2 C1 23.3779 -1.6399 -0.2409 C.2 1 noname 0.0245 3 C2 23.4669 -2.9349 0.3191 C.2 1 noname 0.0239 4 C3 24.5429 -0.8728 -0.4228 C.2 1 noname -0.0073 5 N1 22.3338 -3.6779 0.4681 N.3 1 noname -0.1269 6 C4 24.7389 -3.4469 0.6611 C.2 1 noname 0.0153 7 C5 25.7960 -1.3888 -0.0608 C.2 1 noname -0.0097 8 C6 21.9938 -4.4619 1.5302 C.2 1 noname 0.1234 9 C7 25.9159 -2.6848 0.4862 C.2 1 noname -0.0026 10 O1 22.7867 -4.5658 2.4973 O.2 1 noname -0.2701 11 C8 20.7477 -5.1438 1.5813 C.2 1 noname 0.1147 12 C9 27.1859 -3.1968 0.8493 C.2 1 noname 0.0131 13 C10 19.7776 -5.0698 0.5353 C.2 1 noname 0.1282 14 C11 20.4146 -5.9328 2.7004 C.2 1 noname 0.0444 15 O2 28.1899 -2.4477 0.8733 O.2 1 noname -0.2960 16 N2 27.3519 -4.4997 1.1813 N.3 1 noname -0.0748 17 O3 19.9595 -4.4047 -0.5086 O.2 1 noname -0.2690 18 N3 18.5905 -5.7298 0.6344 N.3 1 noname -0.1036 19 C12 19.1765 -6.6088 2.7804 C.2 1 noname 0.0279 20 C13 28.6049 -5.0467 1.5694 C.3 1 noname 0.0282 21 C14 18.2634 -6.4858 1.7134 C.2 1 noname 0.0704 22 C15 18.7864 -7.4038 3.8696 C.2 1 noname 0.0389 23 C16 28.4569 -6.4787 1.8834 C.2 1 noname -0.0381 24 N4 17.0673 -7.1167 1.7635 N.2 1 noname -0.1689 25 N5 17.5743 -8.0108 3.8616 N.2 1 noname -0.1957 26 C17 27.6208 -6.8867 2.9436 C.2 1 noname -0.0186 27 C18 29.1459 -7.4557 1.1374 C.2 1 noname -0.0490 28 C19 16.7102 -7.8787 2.8266 C.2 1 noname 0.1242 29 C20 27.4687 -8.2518 3.2516 C.2 1 noname -0.0104 30 C21 28.9988 -8.8198 1.4435 C.2 1 noname -0.0489 31 O4 15.5081 -8.5127 2.8886 O.3 1 noname -0.2091 32 Cl2 26.4586 -8.7287 4.5227 Cl 1 noname -0.0842 33 C22 28.1607 -9.2177 2.4976 C.2 1 noname -0.0267 34 C23 14.5710 -8.3576 1.8206 C.3 1 noname 0.0456 35 H1 24.4889 0.0662 -0.8218 H 1 noname 0.0639 36 H2 21.6727 -3.5848 -0.2338 H 1 noname 0.1375 37 H3 24.7998 -4.3909 1.0432 H 1 noname 0.0648 38 H4 26.6260 -0.8097 -0.2027 H 1 noname 0.0631 39 H5 21.0746 -6.0188 3.4765 H 1 noname 0.0640 40 H6 26.5798 -5.0857 1.1574 H 1 noname 0.1317 41 H7 17.9534 -5.6547 -0.0925 H 1 noname 0.1390 42 H8 29.3219 -4.9017 0.7584 H 1 noname 0.0483 43 H9 28.9749 -4.5236 2.4545 H 1 noname 0.0483 44 H10 19.4074 -7.5287 4.6707 H 1 noname 0.0848 45 H11 27.1217 -6.1797 3.4876 H 1 noname 0.0641 46 H12 29.7569 -7.1767 0.3695 H 1 noname 0.0626 47 H13 29.4998 -9.5218 0.8985 H 1 noname 0.0623 48 H14 28.0597 -10.2117 2.7107 H 1 noname 0.0638 49 H15 14.9980 -8.7256 0.8867 H 1 noname 0.0536 50 H16 14.2979 -7.3066 1.7077 H 1 noname 0.0536 51 H17 13.6749 -8.9326 2.0507 H 1 noname 0.0536 @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 35 1 8 5 8 1 9 5 36 1 10 6 9 2 11 6 37 1 12 7 9 1 13 7 38 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 39 1 25 16 20 1 26 16 40 1 27 18 21 1 28 18 41 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 42 1 33 20 43 1 34 21 24 1 35 22 25 2 36 22 44 1 37 23 26 2 38 23 27 1 39 24 28 2 40 25 28 1 41 26 29 1 42 26 45 1 43 27 30 2 44 27 46 1 45 28 31 1 46 29 32 1 47 29 33 2 48 30 33 1 49 30 47 1 50 31 34 1 51 33 48 1 52 34 49 1 53 34 50 1 54 34 51 1 @SUBSTRUCTURE 1 noname 1