@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444370 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.4741 -15.3188 0.6166 Cl 1 noname -0.0717 2 C1 22.9030 -16.2318 0.6207 C.2 1 noname 0.0246 3 C2 22.8840 -17.6447 0.6887 C.2 1 noname 0.0239 4 C3 24.1310 -15.5477 0.5637 C.2 1 noname -0.0073 5 N1 21.6920 -18.3026 0.7418 N.3 1 noname -0.1269 6 C4 24.1089 -18.3476 0.6588 C.2 1 noname 0.0154 7 C5 25.3409 -16.2596 0.5598 C.2 1 noname -0.0097 8 C6 21.3679 -19.3306 1.5758 C.2 1 noname 0.1234 9 C7 25.3439 -17.6686 0.5998 C.2 1 noname -0.0026 10 O1 22.2309 -19.7695 2.3728 O.2 1 noname -0.2701 11 C8 20.0649 -19.8985 1.5888 C.2 1 noname 0.1147 12 C9 26.5598 -18.3815 0.5819 C.2 1 noname 0.0138 13 C10 19.0169 -19.4625 0.7209 C.2 1 noname 0.1282 14 C11 19.7549 -20.9345 2.4909 C.2 1 noname 0.0444 15 O2 27.5747 -17.9035 1.1379 O.2 1 noname -0.2958 16 N2 26.6427 -19.5685 -0.0650 N.3 1 noname -0.0727 17 O3 19.1758 -18.5564 -0.1260 O.2 1 noname -0.2690 18 N3 17.7788 -20.0294 0.7829 N.3 1 noname -0.1036 19 C12 18.4628 -21.5024 2.5379 C.2 1 noname 0.0279 20 C13 27.8177 -20.3754 -0.1209 C.3 1 noname 0.0395 21 C14 17.4738 -21.0234 1.6570 C.2 1 noname 0.0704 22 C15 18.0958 -22.5334 3.4200 C.2 1 noname 0.0389 23 C16 27.4876 -21.7363 0.3630 C.2 1 noname -0.0472 24 C17 28.3706 -20.3984 -1.5618 C.3 1 noname -0.0331 25 N4 16.2288 -21.5543 1.6770 N.2 1 noname -0.1689 26 N5 16.8338 -23.0243 3.3920 N.2 1 noname -0.1957 27 C18 28.1616 -22.2783 1.4781 C.2 1 noname -0.0522 28 C19 26.4886 -22.5093 -0.2688 C.2 1 noname -0.0522 29 C20 28.8246 -18.9953 -2.0018 C.3 1 noname -0.0503 30 C21 15.8968 -22.5503 2.5331 C.2 1 noname 0.1242 31 C22 27.8485 -23.5642 1.9491 C.2 1 noname -0.0592 32 C23 26.1725 -23.7952 0.2021 C.2 1 noname -0.0592 33 C24 29.5086 -19.0563 -3.3767 C.3 1 noname -0.0408 34 O4 14.6307 -23.0452 2.5001 O.3 1 noname -0.2091 35 C25 26.8545 -24.3232 1.3111 C.2 1 noname -0.0613 36 C26 29.9475 -17.6543 -3.8217 C.3 1 noname -0.0076 37 C27 14.2747 -24.1321 3.3562 C.3 1 noname 0.0456 38 N6 30.6164 -17.7362 -5.1196 N.3 1 noname -0.3304 39 H1 24.1569 -14.5267 0.5258 H 1 noname 0.0639 40 H2 20.9859 -17.9546 0.1768 H 1 noname 0.1375 41 H3 24.0939 -19.3696 0.6888 H 1 noname 0.0648 42 H4 26.2218 -15.7426 0.5188 H 1 noname 0.0631 43 H5 20.4708 -21.2814 3.1329 H 1 noname 0.0640 44 H6 25.8517 -19.8884 -0.5239 H 1 noname 0.1320 45 H7 17.0888 -19.7094 0.1820 H 1 noname 0.1390 46 H8 28.6026 -19.9514 0.5120 H 1 noname 0.0520 47 H9 18.7718 -22.9163 4.0820 H 1 noname 0.0848 48 H10 29.2306 -21.0693 -1.6028 H 1 noname 0.0286 49 H11 27.6086 -20.7583 -2.2548 H 1 noname 0.0286 50 H12 28.8835 -21.7343 1.9511 H 1 noname 0.0626 51 H13 25.9866 -22.1342 -1.0748 H 1 noname 0.0626 52 H14 27.9596 -18.3343 -2.0598 H 1 noname 0.0268 53 H15 29.5285 -18.5973 -1.2687 H 1 noname 0.0268 54 H16 28.3435 -23.9462 2.7561 H 1 noname 0.0622 55 H17 25.4475 -24.3451 -0.2597 H 1 noname 0.0622 56 H18 30.3825 -19.7052 -3.3137 H 1 noname 0.0279 57 H19 28.8115 -19.4632 -4.1097 H 1 noname 0.0279 58 H20 26.6255 -25.2561 1.6542 H 1 noname 0.0622 59 H21 29.0735 -17.0083 -3.9096 H 1 noname 0.0425 60 H22 30.6355 -17.2332 -3.0866 H 1 noname 0.0425 61 H23 14.4107 -23.8501 4.4022 H 1 noname 0.0536 62 H24 14.8887 -25.0051 3.1322 H 1 noname 0.0536 63 H25 13.2277 -24.3841 3.1912 H 1 noname 0.0536 64 H26 30.9214 -16.7892 -5.3565 H 1 noname 0.1184 65 H27 31.4604 -18.2962 -4.9856 H 1 noname 0.1184 @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 39 1 8 5 8 1 9 5 40 1 10 6 9 2 11 6 41 1 12 7 9 1 13 7 42 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 43 1 25 16 20 1 26 16 44 1 27 18 21 1 28 18 45 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 46 1 34 21 25 1 35 22 26 2 36 22 47 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 48 1 41 24 49 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 50 1 46 28 32 2 47 28 51 1 48 29 33 1 49 29 52 1 50 29 53 1 51 30 34 1 52 31 35 2 53 31 54 1 54 32 35 1 55 32 55 1 56 33 36 1 57 33 56 1 58 33 57 1 59 34 37 1 60 35 58 1 61 36 38 1 62 36 59 1 63 36 60 1 64 37 61 1 65 37 62 1 66 37 63 1 67 38 64 1 68 38 65 1 @SUBSTRUCTURE 1 noname 1