@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444360 80 84 1 SMALL USER_CHARGES @ATOM 1 Cl1 30.7587 -9.9726 0.2662 Cl 1 noname -0.0717 2 C1 32.3976 -9.5555 0.3982 C.2 1 noname 0.0246 3 C2 33.0275 -8.7135 -0.5456 C.2 1 noname 0.0239 4 C3 33.1335 -10.0645 1.4832 C.2 1 noname -0.0073 5 N1 32.3255 -8.2375 -1.6115 N.3 1 noname -0.1269 6 C4 34.4004 -8.4215 -0.3956 C.2 1 noname 0.0154 7 C5 34.4944 -9.7514 1.6283 C.2 1 noname -0.0097 8 C6 32.3145 -6.9515 -2.0634 C.2 1 noname 0.1234 9 C7 35.1503 -8.9254 0.6903 C.2 1 noname -0.0026 10 O1 33.0054 -6.0885 -1.4684 O.2 1 noname -0.2701 11 C8 31.5284 -6.5605 -3.1803 C.2 1 noname 0.1144 12 C9 36.5242 -8.6174 0.8334 C.2 1 noname 0.0138 13 C10 30.7264 -7.4754 -3.9273 C.2 1 noname 0.1281 14 C11 31.5184 -5.2165 -3.6013 C.2 1 noname 0.0406 15 O2 37.2511 -9.3033 1.5884 O.2 1 noname -0.2958 16 N2 37.0692 -7.5693 0.1675 N.3 1 noname -0.0727 17 O3 30.6564 -8.6933 -3.6492 O.2 1 noname -0.2690 18 N3 29.9954 -7.0523 -4.9962 N.3 1 noname -0.1046 19 C12 30.7504 -4.8014 -4.7112 C.2 1 noname 0.0070 20 C13 38.4421 -7.1873 0.2305 C.3 1 noname 0.0407 21 C14 29.9843 -5.7573 -5.4071 C.2 1 noname 0.0582 22 C15 30.6993 -3.4765 -5.1731 C.2 1 noname 0.0265 23 C16 39.0210 -7.2483 -1.1323 C.2 1 noname -0.0472 24 C17 38.5500 -5.7673 0.8255 C.3 1 noname -0.0207 25 N4 29.2443 -5.3893 -6.4790 N.2 1 noname -0.2113 26 N5 29.9373 -3.1664 -6.2490 N.2 1 noname -0.2372 27 C18 38.4719 -6.4872 -2.1872 C.2 1 noname -0.0522 28 C19 40.1309 -8.0772 -1.3982 C.2 1 noname -0.0522 29 C20 38.0640 -5.7432 2.2815 C.3 1 noname -0.0058 30 C21 29.2133 -4.1033 -6.9070 C.2 1 noname 0.0887 31 C22 39.0199 -6.5542 -3.4801 C.2 1 noname -0.0592 32 C23 40.6818 -8.1441 -2.6901 C.2 1 noname -0.0592 33 N6 38.2239 -4.3962 2.8305 N.3 1 noname -0.3303 34 N7 28.4823 -3.7263 -7.9719 N.3 1 noname -0.0691 35 C24 40.1258 -7.3821 -3.7310 C.2 1 noname -0.0613 36 C25 27.7172 -4.6342 -8.7478 C.3 1 noname 0.0157 37 C26 26.9642 -3.8722 -9.8497 C.3 1 noname 0.0114 38 N8 27.8381 -2.9361 -10.5896 N.3 1 noname -0.2994 39 C27 27.0121 -2.0821 -11.4665 C.3 1 noname 0.0111 40 C28 28.8380 -3.6560 -11.4036 C.3 1 noname 0.0111 41 C29 27.9001 -1.0791 -12.2165 C.3 1 noname 0.0108 42 C30 29.7250 -2.6520 -12.1525 C.3 1 noname 0.0108 43 N9 28.8970 -1.8010 -13.0274 N.3 1 noname -0.3037 44 C31 29.7509 -0.8400 -13.7453 C.3 1 noname -0.0132 45 H1 32.6865 -10.6684 2.1763 H 1 noname 0.0639 46 H2 31.7375 -8.8664 -2.0544 H 1 noname 0.1375 47 H3 34.8553 -7.8355 -1.0975 H 1 noname 0.0648 48 H4 35.0063 -10.1333 2.4253 H 1 noname 0.0631 49 H5 32.0743 -4.5205 -3.0983 H 1 noname 0.0640 50 H6 36.4842 -7.0393 -0.3924 H 1 noname 0.1320 51 H7 29.4644 -7.7003 -5.4831 H 1 noname 0.1390 52 H8 38.9990 -7.8572 0.8916 H 1 noname 0.0520 53 H9 31.2332 -2.7425 -4.7041 H 1 noname 0.0848 54 H10 37.9490 -5.0683 0.2416 H 1 noname 0.0299 55 H11 39.5919 -5.4443 0.8016 H 1 noname 0.0299 56 H12 37.6659 -5.8852 -2.0161 H 1 noname 0.0626 57 H13 40.5418 -8.6371 -0.6502 H 1 noname 0.0626 58 H14 38.6479 -6.4461 2.8765 H 1 noname 0.0426 59 H15 37.0110 -6.0222 2.3246 H 1 noname 0.0426 60 H16 38.6128 -6.0021 -4.2360 H 1 noname 0.0622 61 H17 41.4847 -8.7460 -2.8721 H 1 noname 0.0622 62 H18 39.2258 -4.1942 2.8376 H 1 noname 0.1184 63 H19 37.9239 -4.4382 3.8075 H 1 noname 0.1184 64 H20 28.4912 -2.7922 -8.2298 H 1 noname 0.1312 65 H21 40.5237 -7.4320 -4.6690 H 1 noname 0.0622 66 H22 28.3722 -5.3811 -9.1977 H 1 noname 0.0446 67 H23 26.9882 -5.1421 -8.1128 H 1 noname 0.0446 68 H24 26.5122 -4.5901 -10.5377 H 1 noname 0.0443 69 H25 26.1652 -3.3042 -9.3697 H 1 noname 0.0443 70 H26 26.2931 -1.5251 -10.8635 H 1 noname 0.0443 71 H27 26.4711 -2.6940 -12.1895 H 1 noname 0.0443 72 H28 28.3420 -4.3070 -12.1255 H 1 noname 0.0443 73 H29 29.4780 -4.2599 -10.7595 H 1 noname 0.0443 74 H30 27.2690 -0.4721 -12.8674 H 1 noname 0.0443 75 H31 28.3960 -0.4281 -11.4935 H 1 noname 0.0443 76 H32 30.4469 -3.2030 -12.7564 H 1 noname 0.0443 77 H33 30.2629 -2.0390 -11.4255 H 1 noname 0.0443 78 H34 30.4738 -1.3780 -14.3582 H 1 noname 0.0394 79 H35 29.1358 -0.2180 -14.3972 H 1 noname 0.0394 80 H36 30.2848 -0.2000 -13.0403 H 1 noname 0.0394 @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 45 1 8 5 8 1 9 5 46 1 10 6 9 2 11 6 47 1 12 7 9 1 13 7 48 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 49 1 25 16 20 1 26 16 50 1 27 18 21 1 28 18 51 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 52 1 34 21 25 1 35 22 26 2 36 22 53 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 54 1 41 24 55 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 56 1 46 28 32 2 47 28 57 1 48 29 33 1 49 29 58 1 50 29 59 1 51 30 34 1 52 31 35 2 53 31 60 1 54 32 35 1 55 32 61 1 56 33 62 1 57 33 63 1 58 34 36 1 59 34 64 1 60 35 65 1 61 36 37 1 62 36 66 1 63 36 67 1 64 37 38 1 65 37 68 1 66 37 69 1 67 38 39 1 68 38 40 1 69 39 41 1 70 39 70 1 71 39 71 1 72 40 42 1 73 40 72 1 74 40 73 1 75 41 43 1 76 41 74 1 77 41 75 1 78 42 43 1 79 42 76 1 80 42 77 1 81 43 44 1 82 44 78 1 83 44 79 1 84 44 80 1 @SUBSTRUCTURE 1 noname 1