@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3472 83 86 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7142 2.0832 0.9054 Cl 1 noname -0.0774 2 C1 4.6122 2.6153 -0.7065 C.2 1 noname 0.0115 3 C2 3.4391 2.4883 -1.4995 C.2 1 noname 0.0254 4 C3 5.7732 3.1954 -1.2525 C.2 1 noname -0.0217 5 C4 3.4630 2.9514 -2.8445 C.2 1 noname 0.0115 6 C5 2.2650 1.8954 -0.9624 C.2 1 noname 0.0287 7 C6 5.7851 3.6505 -2.5785 C.2 1 noname -0.0405 8 Cl2 2.1259 2.8534 -3.8915 Cl 1 noname -0.0774 9 C7 4.6350 3.5295 -3.3695 C.2 1 noname -0.0217 10 C8 1.9439 0.5353 -1.1964 C.2 1 noname 0.0663 11 C9 1.3949 2.6704 -0.1643 C.2 1 noname 0.0052 12 N1 0.7988 0.0344 -0.6603 N.2 1 noname -0.1814 13 N2 2.7579 -0.2425 -1.9624 N.3 1 noname -0.1056 14 C10 0.2258 2.1024 0.3727 C.2 1 noname 0.0050 15 C11 -0.0612 0.7514 0.0976 C.2 1 noname 0.0613 16 C12 2.6158 -1.5645 -2.2203 C.2 1 noname 0.0443 17 C13 -0.6912 2.7975 1.1777 C.2 1 noname 0.0304 18 N3 -1.1833 0.1725 0.5817 N.2 1 noname -0.1929 19 O1 3.4129 -2.0755 -3.0373 O.2 1 noname -0.2734 20 N4 1.6798 -2.3315 -1.6172 N.3 1 noname -0.0575 21 N5 -1.7943 2.1625 1.6448 N.2 1 noname -0.2262 22 C14 -2.0544 0.8656 1.3538 C.2 1 noname 0.0981 23 C15 1.4197 -3.6955 -1.9102 C.3 1 noname 0.0040 24 N6 -3.1714 0.2936 1.8408 N.3 1 noname -0.0681 25 C16 -0.0793 -3.8445 -2.2082 C.3 1 noname -0.0401 26 C17 -3.5545 -1.0343 1.5229 C.3 1 noname 0.0041 27 C18 -0.9274 -3.5184 -0.9621 C.3 1 noname -0.0521 28 C19 -4.8126 -1.4153 2.3200 C.3 1 noname -0.0273 29 C20 -2.4305 -3.4834 -1.2791 C.3 1 noname -0.0532 30 C21 -5.4027 -2.7523 1.8400 C.3 1 noname -0.0005 31 C22 -2.8165 -2.2313 -2.0810 C.3 1 noname -0.0533 32 N7 -4.3857 -3.8153 1.7090 N.3 1 noname -0.3006 33 C23 -4.3396 -2.1753 -2.2720 C.3 1 noname -0.0535 34 C24 -4.9798 -4.9953 1.0480 C.3 1 noname 0.0111 35 C25 -3.8297 -4.2113 3.0181 C.3 1 noname 0.0111 36 C26 -4.7387 -0.8782 -2.9909 C.3 1 noname -0.0561 37 C27 -3.9227 -6.0943 0.8641 C.3 1 noname 0.0108 38 C28 -2.7577 -5.2922 2.8172 C.3 1 noname 0.0108 39 C29 -6.2578 -0.8201 -3.1909 C.3 1 noname -0.0654 40 N8 -3.3528 -6.4763 2.1702 N.3 1 noname -0.3037 41 C30 -2.3248 -7.5133 1.9793 C.3 1 noname -0.0132 42 H1 6.6222 3.2895 -0.6925 H 1 noname 0.0638 43 H2 6.6301 4.0696 -2.9665 H 1 noname 0.0623 44 H3 4.6630 3.8676 -4.3335 H 1 noname 0.0638 45 H4 1.6129 3.6515 0.0246 H 1 noname 0.0638 46 H5 3.5139 0.1965 -2.3834 H 1 noname 0.1400 47 H6 -0.5362 3.7786 1.4148 H 1 noname 0.0848 48 H7 1.1267 -1.9134 -0.9412 H 1 noname 0.1323 49 H8 1.9937 -4.0415 -2.7722 H 1 noname 0.0433 50 H9 1.6776 -4.3055 -1.0432 H 1 noname 0.0433 51 H10 -3.7445 0.8217 2.4179 H 1 noname 0.1312 52 H11 -0.3404 -3.1714 -3.0251 H 1 noname 0.0279 53 H12 -0.2823 -4.8695 -2.5181 H 1 noname 0.0279 54 H13 -2.7485 -1.7263 1.7729 H 1 noname 0.0433 55 H14 -3.7676 -1.1023 0.4559 H 1 noname 0.0433 56 H15 -0.7474 -4.2864 -0.2090 H 1 noname 0.0267 57 H16 -0.6374 -2.5523 -0.5490 H 1 noname 0.0267 58 H17 -5.5687 -0.6402 2.1910 H 1 noname 0.0293 59 H18 -4.5616 -1.4833 3.3790 H 1 noname 0.0293 60 H19 -2.7125 -4.3804 -1.8310 H 1 noname 0.0266 61 H20 -2.9716 -3.4633 -0.3350 H 1 noname 0.0266 62 H21 -5.8587 -2.5792 0.8640 H 1 noname 0.0431 63 H22 -6.1848 -3.0663 2.5341 H 1 noname 0.0431 64 H23 -2.4866 -1.3422 -1.5409 H 1 noname 0.0266 65 H24 -2.3366 -2.2532 -3.0590 H 1 noname 0.0266 66 H25 -4.6597 -3.0322 -2.8650 H 1 noname 0.0266 67 H26 -4.8307 -2.2112 -1.2989 H 1 noname 0.0266 68 H27 -5.8038 -5.3863 1.6471 H 1 noname 0.0443 69 H28 -5.3578 -4.7103 0.0651 H 1 noname 0.0443 70 H29 -4.6198 -4.5983 3.6652 H 1 noname 0.0443 71 H30 -3.3617 -3.3542 3.5022 H 1 noname 0.0443 72 H31 -4.4227 -0.0201 -2.3959 H 1 noname 0.0264 73 H32 -4.2487 -0.8371 -3.9649 H 1 noname 0.0264 74 H33 -4.3978 -6.9623 0.4051 H 1 noname 0.0443 75 H34 -3.1347 -5.7312 0.2031 H 1 noname 0.0443 76 H35 -2.3538 -5.5712 3.7902 H 1 noname 0.0443 77 H36 -1.9537 -4.8872 2.2002 H 1 noname 0.0443 78 H37 -6.5209 0.1059 -3.7028 H 1 noname 0.0230 79 H38 -6.5839 -1.6681 -3.7929 H 1 noname 0.0230 80 H39 -6.7589 -0.8490 -2.2228 H 1 noname 0.0230 81 H40 -1.9148 -7.8063 2.9463 H 1 noname 0.0394 82 H41 -2.7709 -8.3903 1.5083 H 1 noname 0.0394 83 H42 -1.5178 -7.1392 1.3463 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 42 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 43 1 14 9 44 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 45 1 19 12 15 1 20 13 16 1 21 13 46 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 47 1 29 18 22 1 30 20 23 1 31 20 48 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 49 1 36 23 50 1 37 24 26 1 38 24 51 1 39 25 27 1 40 25 52 1 41 25 53 1 42 26 28 1 43 26 54 1 44 26 55 1 45 27 29 1 46 27 56 1 47 27 57 1 48 28 30 1 49 28 58 1 50 28 59 1 51 29 31 1 52 29 60 1 53 29 61 1 54 30 32 1 55 30 62 1 56 30 63 1 57 31 33 1 58 31 64 1 59 31 65 1 60 32 34 1 61 32 35 1 62 33 36 1 63 33 66 1 64 33 67 1 65 34 37 1 66 34 68 1 67 34 69 1 68 35 38 1 69 35 70 1 70 35 71 1 71 36 39 1 72 36 72 1 73 36 73 1 74 37 40 1 75 37 74 1 76 37 75 1 77 38 40 1 78 38 76 1 79 38 77 1 80 39 78 1 81 39 79 1 82 39 80 1 83 40 41 1 84 41 81 1 85 41 82 1 86 41 83 1 @SUBSTRUCTURE 1 noname 1