@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444358 72 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.1471 -13.2714 0.5320 Cl 1 noname -0.0717 2 C1 24.8411 -13.3333 0.5421 C.2 1 noname 0.0246 3 C2 25.5761 -13.7593 -0.5868 C.2 1 noname 0.0239 4 C3 25.5261 -12.9503 1.7101 C.2 1 noname -0.0073 5 N1 24.9710 -14.1462 -1.7367 N.3 1 noname -0.1269 6 C4 26.9820 -13.8102 -0.5257 C.2 1 noname 0.0154 7 C5 26.9290 -12.9942 1.7582 C.2 1 noname -0.0097 8 C6 24.6369 -13.3002 -2.7496 C.2 1 noname 0.1234 9 C7 27.6780 -13.4242 0.6412 C.2 1 noname -0.0026 10 O1 24.8878 -12.0771 -2.6256 O.2 1 noname -0.2701 11 C8 24.0149 -13.7661 -3.9396 C.2 1 noname 0.1144 12 C9 29.0889 -13.4741 0.6853 C.2 1 noname 0.0138 13 C10 23.7088 -15.1421 -4.1675 C.2 1 noname 0.1281 14 C11 23.6758 -12.8611 -4.9635 C.2 1 noname 0.0408 15 O2 29.7139 -14.2491 -0.0766 O.2 1 noname -0.2958 16 N2 29.7859 -12.7110 1.5633 N.3 1 noname -0.0727 17 O3 23.9637 -16.0371 -3.3315 O.2 1 noname -0.2690 18 N3 23.1168 -15.5431 -5.3275 N.3 1 noname -0.1046 19 C12 23.0638 -13.3011 -6.1575 C.2 1 noname 0.0083 20 C13 31.2079 -12.7040 1.6754 C.3 1 noname 0.0407 21 C14 22.7907 -14.6730 -6.3185 C.2 1 noname 0.0587 22 C15 22.7047 -12.4480 -7.2135 C.2 1 noname 0.0270 23 C16 31.7018 -11.3139 1.5294 C.2 1 noname -0.0472 24 C17 31.6258 -13.3199 3.0294 C.3 1 noname -0.0207 25 N4 22.2096 -15.1220 -7.4544 N.2 1 noname -0.2091 26 N5 22.1256 -12.9609 -8.3254 N.2 1 noname -0.2350 27 C18 32.5907 -10.9809 0.4855 C.2 1 noname -0.0522 28 C19 31.2877 -10.2989 2.4185 C.2 1 noname -0.0522 29 C20 31.1167 -14.7619 3.1915 C.3 1 noname -0.0058 30 C21 21.8706 -14.2870 -8.4704 C.2 1 noname 0.0902 31 C22 33.0547 -9.6628 0.3325 C.2 1 noname -0.0592 32 C23 31.7517 -8.9808 2.2675 C.2 1 noname -0.0592 33 N6 31.5687 -15.6039 2.0835 N.3 1 noname -0.3303 34 N7 21.2885 -14.7689 -9.6063 N.3 1 noname -0.0567 35 C24 32.6356 -8.6618 1.2236 C.2 1 noname -0.0613 36 C25 20.9895 -13.8609 -10.6783 C.3 1 noname 0.0325 37 C26 21.0695 -16.1838 -9.7293 C.3 1 noname 0.0325 38 C27 20.2574 -14.5108 -11.8673 C.3 1 noname 0.0713 39 C28 20.3184 -16.5908 -11.0113 C.3 1 noname 0.0713 40 O4 20.8044 -15.8007 -12.0842 O.3 1 noname -0.3721 41 C29 18.7883 -14.8037 -11.5302 C.3 1 noname -0.0229 42 C30 18.8334 -16.2118 -10.9312 C.3 1 noname -0.0229 43 H1 25.0100 -12.6392 2.5352 H 1 noname 0.0639 44 H2 24.7709 -15.0882 -1.8417 H 1 noname 0.1375 45 H3 27.5019 -14.1261 -1.3467 H 1 noname 0.0648 46 H4 27.3990 -12.7162 2.6212 H 1 noname 0.0631 47 H5 23.8738 -11.8640 -4.8475 H 1 noname 0.0640 48 H6 29.2838 -12.1340 2.1584 H 1 noname 0.1320 49 H7 22.9237 -16.4840 -5.4504 H 1 noname 0.1390 50 H8 31.6558 -13.3219 0.8934 H 1 noname 0.0520 51 H9 22.8767 -11.4439 -7.1514 H 1 noname 0.0848 52 H10 31.2287 -12.7249 3.8524 H 1 noname 0.0299 53 H11 32.7158 -13.3289 3.0974 H 1 noname 0.0299 54 H12 32.8997 -11.6988 -0.1714 H 1 noname 0.0626 55 H13 30.6427 -10.5168 3.1785 H 1 noname 0.0626 56 H14 30.0266 -14.7649 3.2245 H 1 noname 0.0426 57 H15 31.4977 -15.1708 4.1275 H 1 noname 0.0426 58 H16 33.6947 -9.4328 -0.4283 H 1 noname 0.0622 59 H17 31.4446 -8.2538 2.9146 H 1 noname 0.0622 60 H18 31.1806 -16.5358 2.2426 H 1 noname 0.1184 61 H19 31.1206 -15.2418 1.2376 H 1 noname 0.1184 62 H20 32.9696 -7.7047 1.1117 H 1 noname 0.0622 63 H21 21.9284 -13.4458 -11.0503 H 1 noname 0.0462 64 H22 20.3754 -13.0378 -10.3062 H 1 noname 0.0462 65 H23 20.5014 -16.5468 -8.8712 H 1 noname 0.0462 66 H24 22.0395 -16.6838 -9.7352 H 1 noname 0.0462 67 H25 20.3384 -13.8858 -12.7572 H 1 noname 0.0616 68 H26 20.4434 -17.6557 -11.2072 H 1 noname 0.0616 69 H27 18.1913 -14.8077 -12.4422 H 1 noname 0.0294 70 H28 18.3853 -14.0807 -10.8201 H 1 noname 0.0294 71 H29 18.2403 -16.8937 -11.5422 H 1 noname 0.0294 72 H30 18.4693 -16.2177 -9.9031 H 1 noname 0.0294 @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 43 1 8 5 8 1 9 5 44 1 10 6 9 2 11 6 45 1 12 7 9 1 13 7 46 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 47 1 25 16 20 1 26 16 48 1 27 18 21 1 28 18 49 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 50 1 34 21 25 1 35 22 26 2 36 22 51 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 52 1 41 24 53 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 54 1 46 28 32 2 47 28 55 1 48 29 33 1 49 29 56 1 50 29 57 1 51 30 34 1 52 31 35 2 53 31 58 1 54 32 35 1 55 32 59 1 56 33 60 1 57 33 61 1 58 34 36 1 59 34 37 1 60 35 62 1 61 36 38 1 62 36 63 1 63 36 64 1 64 37 39 1 65 37 65 1 66 37 66 1 67 38 40 1 68 38 41 1 69 38 67 1 70 39 42 1 71 39 40 1 72 39 68 1 73 41 42 1 74 41 69 1 75 41 70 1 76 42 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1