@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444359 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.9025 -13.0758 0.4428 Cl 1 noname -0.0717 2 C1 9.5914 -12.9977 0.5688 C.2 1 noname 0.0246 3 C2 10.4083 -12.6167 -0.5210 C.2 1 noname 0.0239 4 C3 10.1893 -13.3417 1.7948 C.2 1 noname -0.0073 5 N1 9.9043 -12.2826 -1.7359 N.3 1 noname -0.1269 6 C4 11.8082 -12.6107 -0.3730 C.2 1 noname 0.0154 7 C5 11.5862 -13.3166 1.9349 C.2 1 noname -0.0097 8 C6 9.2903 -11.1027 -2.0238 C.2 1 noname 0.1234 9 C7 12.4192 -12.9546 0.8539 C.2 1 noname -0.0026 10 O1 9.1592 -10.2486 -1.1138 O.2 1 noname -0.2701 11 C8 8.7922 -10.8176 -3.3237 C.2 1 noname 0.1144 12 C9 13.8271 -12.9486 1.0000 C.2 1 noname 0.0138 13 C10 8.9222 -11.7236 -4.4206 C.2 1 noname 0.1281 14 C11 8.1322 -9.6006 -3.5776 C.2 1 noname 0.0408 15 O2 14.3620 -13.4855 1.9980 O.2 1 noname -0.2958 16 N2 14.6270 -12.3586 0.0771 N.3 1 noname -0.0727 17 O3 9.4931 -12.8314 -4.3165 O.2 1 noname -0.2690 18 N3 8.4231 -11.4075 -5.6485 N.3 1 noname -0.1046 19 C12 7.6192 -9.2986 -4.8586 C.2 1 noname 0.0079 20 C13 16.0509 -12.3415 0.1481 C.3 1 noname 0.0407 21 C14 7.7821 -10.2355 -5.8964 C.2 1 noname 0.0586 22 C15 6.9462 -8.1086 -5.1705 C.2 1 noname 0.0269 23 C16 16.6198 -13.6834 -0.1308 C.2 1 noname -0.0472 24 C17 16.5928 -11.3005 -0.8557 C.3 1 noname -0.0207 25 N4 7.3010 -9.9705 -7.1323 N.2 1 noname -0.2095 26 N5 6.4871 -7.9076 -6.4294 N.2 1 noname -0.2355 27 C18 16.3398 -14.3493 -1.3426 C.2 1 noname -0.0522 28 C19 17.4427 -14.3203 0.8221 C.2 1 noname -0.0522 29 C20 16.1088 -9.8785 -0.5327 C.3 1 noname -0.0058 30 C21 6.6500 -8.8165 -7.4252 C.2 1 noname 0.0900 31 C22 16.8717 -15.6242 -1.5986 C.2 1 noname -0.0592 32 C23 17.9756 -15.5952 0.5682 C.2 1 noname -0.0592 33 N6 16.5837 -9.4585 0.7862 N.3 1 noname -0.3303 34 N7 6.1749 -8.5755 -8.6831 N.3 1 noname -0.0601 35 C24 17.6896 -16.2471 -0.6425 C.2 1 noname -0.0613 36 C25 5.4779 -7.3705 -9.0160 C.3 1 noname 0.0074 37 C26 6.3469 -9.5104 -9.7540 C.3 1 noname 0.0074 38 C27 6.2248 -6.6305 -10.1369 C.3 1 noname -0.0246 39 C28 7.1308 -8.8463 -10.8959 C.3 1 noname -0.0246 40 C29 6.4188 -7.5604 -11.3438 C.3 1 noname 0.0064 41 N8 7.2187 -6.8843 -12.3657 N.3 1 noname -0.3276 42 H1 9.6153 -13.6166 2.5928 H 1 noname 0.0639 43 H2 10.0202 -12.9226 -2.4548 H 1 noname 0.1375 44 H3 12.3831 -12.3526 -1.1769 H 1 noname 0.0648 45 H4 11.9941 -13.5715 2.8369 H 1 noname 0.0631 46 H5 8.0122 -8.9186 -2.8246 H 1 noname 0.0640 47 H6 14.2059 -11.9065 -0.6688 H 1 noname 0.1320 48 H7 8.5281 -12.0435 -6.3714 H 1 noname 0.1390 49 H8 16.3458 -12.0135 1.1471 H 1 noname 0.0520 50 H9 6.7971 -7.3916 -4.4594 H 1 noname 0.0848 51 H10 16.2658 -11.5524 -1.8656 H 1 noname 0.0299 52 H11 17.6847 -11.3064 -0.8316 H 1 noname 0.0299 53 H12 15.7418 -13.9053 -2.0416 H 1 noname 0.0626 54 H13 17.6527 -13.8553 1.7062 H 1 noname 0.0626 55 H14 16.4997 -9.1915 -1.2836 H 1 noname 0.0426 56 H15 15.0188 -9.8414 -0.5536 H 1 noname 0.0426 57 H16 16.6617 -16.0982 -2.4775 H 1 noname 0.0622 58 H17 18.5696 -16.0471 1.2642 H 1 noname 0.0622 59 H18 16.2237 -8.5155 0.9442 H 1 noname 0.1184 60 H19 16.1307 -10.0654 1.4723 H 1 noname 0.1184 61 H20 18.0756 -17.1740 -0.8265 H 1 noname 0.0622 62 H21 5.3769 -6.6925 -8.1670 H 1 noname 0.0436 63 H22 4.4769 -7.6254 -9.3659 H 1 noname 0.0436 64 H23 6.8838 -10.4093 -9.4470 H 1 noname 0.0436 65 H24 5.3649 -9.8113 -10.1230 H 1 noname 0.0436 66 H25 5.6498 -5.7555 -10.4389 H 1 noname 0.0295 67 H26 7.1988 -6.3074 -9.7659 H 1 noname 0.0295 68 H27 8.1357 -8.6043 -10.5479 H 1 noname 0.0295 69 H28 7.2008 -9.5373 -11.7369 H 1 noname 0.0295 70 H29 5.4448 -7.8153 -11.7638 H 1 noname 0.0463 71 H30 7.2777 -7.5192 -13.1636 H 1 noname 0.1186 72 H31 6.6817 -6.0713 -12.6727 H 1 noname 0.1186 @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 42 1 8 5 8 1 9 5 43 1 10 6 9 2 11 6 44 1 12 7 9 1 13 7 45 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 46 1 25 16 20 1 26 16 47 1 27 18 21 1 28 18 48 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 49 1 34 21 25 1 35 22 26 2 36 22 50 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 51 1 41 24 52 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 53 1 46 28 32 2 47 28 54 1 48 29 33 1 49 29 55 1 50 29 56 1 51 30 34 1 52 31 35 2 53 31 57 1 54 32 35 1 55 32 58 1 56 33 59 1 57 33 60 1 58 34 36 1 59 34 37 1 60 35 61 1 61 36 38 1 62 36 62 1 63 36 63 1 64 37 39 1 65 37 64 1 66 37 65 1 67 38 40 1 68 38 66 1 69 38 67 1 70 39 40 1 71 39 68 1 72 39 69 1 73 40 41 1 74 40 70 1 75 41 71 1 76 41 72 1 @SUBSTRUCTURE 1 noname 1