@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444362 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 22.1693 -5.9320 0.9722 Cl 1 noname -0.0717 2 C1 23.6473 -6.7570 0.8572 C.2 1 noname 0.0246 3 C2 23.7093 -8.1380 0.5592 C.2 1 noname 0.0239 4 C3 24.8343 -6.0289 1.0593 C.2 1 noname -0.0073 5 N1 22.5542 -8.8390 0.3793 N.3 1 noname -0.1269 6 C4 24.9703 -8.7700 0.5023 C.2 1 noname 0.0154 7 C5 26.0814 -6.6679 0.9773 C.2 1 noname -0.0097 8 C6 22.3032 -9.7770 -0.5766 C.2 1 noname 0.1234 9 C7 26.1673 -8.0489 0.7023 C.2 1 noname -0.0026 10 O1 23.2022 -10.0729 -1.3996 O.2 1 noname -0.2701 11 C8 21.0351 -10.4119 -0.6786 C.2 1 noname 0.1147 12 C9 27.4253 -8.6879 0.6244 C.2 1 noname 0.0138 13 C10 19.9520 -10.1339 0.2094 C.2 1 noname 0.1282 14 C11 20.8000 -11.3640 -1.6906 C.2 1 noname 0.0444 15 O2 28.4543 -8.0219 0.3654 O.2 1 noname -0.2958 16 N2 27.5343 -10.0239 0.8244 N.3 1 noname -0.0727 17 O3 20.0419 -9.3108 1.1465 O.2 1 noname -0.2690 18 N3 18.7539 -10.7669 0.0705 N.3 1 noname -0.1036 19 C12 19.5479 -12.0079 -1.8135 C.2 1 noname 0.0279 20 C13 28.7543 -10.7579 0.7435 C.3 1 noname 0.0408 21 C14 18.5229 -11.6859 -0.9024 C.2 1 noname 0.0704 22 C15 19.2539 -12.9629 -2.7995 C.2 1 noname 0.0389 23 C16 29.0432 -11.3699 2.0616 C.2 1 noname -0.0367 24 C17 28.6372 -11.8309 -0.3605 C.3 1 noname -0.0203 25 N4 17.3138 -12.2869 -0.9944 N.2 1 noname -0.1689 26 N5 18.0248 -13.5308 -2.8414 N.2 1 noname -0.1957 27 C18 28.1292 -12.2639 2.6596 C.2 1 noname -0.0177 28 C19 30.2392 -11.0619 2.7416 C.2 1 noname -0.0481 29 C20 28.4462 -11.1838 -1.7435 C.3 1 noname -0.0006 30 C21 17.0507 -13.2068 -1.9524 C.2 1 noname 0.1242 31 C22 28.4061 -12.8439 3.9127 C.2 1 noname -0.0102 32 C23 30.5202 -11.6369 3.9917 C.2 1 noname -0.0487 33 N6 28.2501 -12.2008 -2.7985 N.3 1 noname -0.3092 34 O4 15.8177 -13.7778 -1.9914 O.3 1 noname -0.2091 35 Cl2 27.3010 -13.9139 4.6158 Cl 1 noname -0.0841 36 C24 29.6051 -12.5278 4.5768 C.2 1 noname -0.0267 37 C25 27.7751 -11.5468 -4.0314 C.3 1 noname -0.0136 38 C26 29.5032 -12.9238 -3.0894 C.3 1 noname -0.0136 39 C27 15.5146 -14.7438 -2.9994 C.3 1 noname 0.0456 40 H1 24.8003 -5.0298 1.2683 H 1 noname 0.0639 41 H2 21.8172 -8.5979 0.9603 H 1 noname 0.1375 42 H3 25.0113 -9.7720 0.3083 H 1 noname 0.0648 43 H4 26.9283 -6.1168 1.1253 H 1 noname 0.0631 44 H5 21.5430 -11.5989 -2.3515 H 1 noname 0.0640 45 H6 26.7282 -10.5169 1.0385 H 1 noname 0.1320 46 H7 18.0399 -10.5539 0.6905 H 1 noname 0.1390 47 H8 29.5812 -10.0998 0.4615 H 1 noname 0.0520 48 H9 19.9588 -13.2339 -3.4865 H 1 noname 0.0848 49 H10 29.5512 -12.4249 -0.3674 H 1 noname 0.0299 50 H11 27.7891 -12.4869 -0.1614 H 1 noname 0.0299 51 H12 27.2581 -12.4889 2.1757 H 1 noname 0.0641 52 H13 30.9112 -10.4148 2.3256 H 1 noname 0.0626 53 H14 27.5591 -10.5498 -1.7004 H 1 noname 0.0431 54 H15 29.3092 -10.5568 -1.9765 H 1 noname 0.0431 55 H16 31.3882 -11.4078 4.4747 H 1 noname 0.0623 56 H17 29.8191 -12.9408 5.4859 H 1 noname 0.0638 57 H18 27.6070 -12.2957 -4.8054 H 1 noname 0.0394 58 H19 26.8330 -11.0327 -3.8374 H 1 noname 0.0394 59 H20 28.5111 -10.8227 -4.3884 H 1 noname 0.0394 60 H21 29.3471 -13.6138 -3.9194 H 1 noname 0.0394 61 H22 30.2962 -12.2228 -3.3544 H 1 noname 0.0394 62 H23 29.8131 -13.5038 -2.2203 H 1 noname 0.0394 63 H24 16.1866 -15.5998 -2.9153 H 1 noname 0.0536 64 H25 15.6136 -14.2987 -3.9903 H 1 noname 0.0536 65 H26 14.4886 -15.0868 -2.8643 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 40 1 8 5 8 1 9 5 41 1 10 6 9 2 11 6 42 1 12 7 9 1 13 7 43 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 44 1 25 16 20 1 26 16 45 1 27 18 21 1 28 18 46 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 47 1 34 21 25 1 35 22 26 2 36 22 48 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 49 1 41 24 50 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 51 1 46 28 32 2 47 28 52 1 48 29 33 1 49 29 53 1 50 29 54 1 51 30 34 1 52 31 35 1 53 31 36 2 54 32 36 1 55 32 55 1 56 33 37 1 57 33 38 1 58 34 39 1 59 36 56 1 60 37 57 1 61 37 58 1 62 37 59 1 63 38 60 1 64 38 61 1 65 38 62 1 66 39 63 1 67 39 64 1 68 39 65 1 @SUBSTRUCTURE 1 noname 1