@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444137 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.6070 -3.1123 3.2013 O.3 1 noname -0.3317 2 C1 4.5900 -2.3073 2.7904 C.2 1 noname 0.1188 3 C2 6.3799 -2.3563 4.0034 C.2 1 noname 0.0336 4 N1 4.7169 -1.0692 3.3184 N.2 1 noname -0.2104 5 C3 3.5480 -2.7312 1.9315 C.2 1 noname 0.0080 6 C4 5.8219 -1.0873 4.0734 C.2 1 noname 0.0418 7 C5 7.5538 -2.6743 4.7024 C.2 1 noname 0.0036 8 C6 2.4979 -1.8842 1.5125 C.2 1 noname 0.0683 9 C7 3.5299 -4.0631 1.4595 C.2 1 noname 0.0165 10 C8 6.4108 -0.0763 4.8474 C.2 1 noname -0.0002 11 C9 8.1558 -1.6702 5.4864 C.2 1 noname -0.0355 12 N2 1.5289 -2.3622 0.6976 N.2 1 noname -0.2529 13 N3 2.3899 -0.5972 1.8765 N.3 1 noname -0.1095 14 C10 2.5119 -4.5491 0.6096 C.2 1 noname -0.0273 15 C11 7.5918 -0.3733 5.5645 C.2 1 noname -0.0104 16 C12 1.5009 -3.6371 0.2436 C.2 1 noname 0.0295 17 C13 2.5029 -5.8930 0.1466 C.2 1 noname 0.0130 18 N4 8.1787 0.5807 6.3355 N.3 1 noname -0.1327 19 C14 3.4488 -6.8899 0.3657 C.2 1 noname 0.0297 20 C15 1.5438 -6.5289 -0.6362 C.2 1 noname -0.0662 21 C16 7.4737 1.1987 7.4135 C.3 1 noname 0.0031 22 C17 9.5326 0.9847 6.1235 C.3 1 noname 0.0031 23 N5 3.0638 -8.0199 -0.2482 N.2 1 noname -0.2932 24 N6 1.9318 -7.7998 -0.8402 N.3 1 noname -0.0213 25 C18 8.2286 0.9477 8.7285 C.3 1 noname -0.0400 26 C19 10.3516 0.7277 7.3985 C.3 1 noname -0.0400 27 C20 1.2138 -8.7717 -1.5931 C.3 1 noname -0.0220 28 C21 9.6866 1.4168 8.6005 C.3 1 noname -0.0508 29 C22 2.0547 -9.2487 -2.7900 C.3 1 noname -0.0199 30 C23 0.8537 -9.9777 -0.7081 C.3 1 noname -0.0199 31 C24 1.3017 -10.3486 -3.5530 C.3 1 noname -0.0030 32 C25 0.1477 -11.0516 -1.5491 C.3 1 noname -0.0030 33 N7 1.0106 -11.4805 -2.6600 N.3 1 noname -0.3165 34 H1 7.9568 -3.6092 4.6474 H 1 noname 0.0651 35 H2 4.2788 -4.6941 1.7485 H 1 noname 0.0638 36 H3 5.9898 0.8526 4.8915 H 1 noname 0.0663 37 H4 9.0057 -1.8842 6.0084 H 1 noname 0.0640 38 H5 1.6438 -0.0682 1.5546 H 1 noname 0.1258 39 H6 3.0528 -0.1971 2.4596 H 1 noname 0.1258 40 H7 0.7349 -3.9180 -0.3682 H 1 noname 0.0846 41 H8 4.3087 -6.7899 0.9057 H 1 noname 0.0863 42 H9 0.6868 -6.1109 -0.9971 H 1 noname 0.0816 43 H10 6.4587 0.8078 7.5175 H 1 noname 0.0434 44 H11 7.4137 2.2727 7.2335 H 1 noname 0.0434 45 H12 9.9946 0.4487 5.2926 H 1 noname 0.0434 46 H13 9.5526 2.0517 5.8976 H 1 noname 0.0434 47 H14 7.7416 1.4918 9.5375 H 1 noname 0.0280 48 H15 8.2116 -0.1191 8.9545 H 1 noname 0.0280 49 H16 10.4065 -0.3461 7.5826 H 1 noname 0.0280 50 H17 11.3605 1.1187 7.2676 H 1 noname 0.0280 51 H18 0.2868 -8.3397 -1.9770 H 1 noname 0.0527 52 H19 9.7085 2.4978 8.4576 H 1 noname 0.0267 53 H20 10.2315 1.1658 9.5115 H 1 noname 0.0267 54 H21 3.0077 -9.6456 -2.4370 H 1 noname 0.0299 55 H22 2.2447 -8.4087 -3.4589 H 1 noname 0.0299 56 H23 1.7616 -10.4016 -0.2761 H 1 noname 0.0299 57 H24 0.1937 -9.6547 0.0968 H 1 noname 0.0299 58 H25 0.3717 -9.9456 -3.9569 H 1 noname 0.0428 59 H26 1.9216 -10.6985 -4.3779 H 1 noname 0.0428 60 H27 -0.7913 -10.6546 -1.9390 H 1 noname 0.0428 61 H28 -0.0703 -11.9125 -0.9160 H 1 noname 0.0428 62 H29 0.4786 -12.1625 -3.2049 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 34 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 35 1 17 10 15 2 18 10 36 1 19 11 15 1 20 11 37 1 21 12 16 2 22 13 38 1 23 13 39 1 24 14 17 1 25 14 16 1 26 15 18 1 27 16 40 1 28 17 19 1 29 17 20 2 30 18 21 1 31 18 22 1 32 19 23 2 33 19 41 1 34 20 24 1 35 20 42 1 36 21 25 1 37 21 43 1 38 21 44 1 39 22 26 1 40 22 45 1 41 22 46 1 42 23 24 1 43 24 27 1 44 25 28 1 45 25 47 1 46 25 48 1 47 26 28 1 48 26 49 1 49 26 50 1 50 27 29 1 51 27 30 1 52 27 51 1 53 28 52 1 54 28 53 1 55 29 31 1 56 29 54 1 57 29 55 1 58 30 32 1 59 30 56 1 60 30 57 1 61 31 33 1 62 31 58 1 63 31 59 1 64 32 33 1 65 32 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1