@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443965 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 18.0338 -6.4344 6.0761 O.3 1 noname -0.3786 2 C1 18.0698 -6.7573 4.6861 C.3 1 noname 0.0599 3 C2 17.0007 -7.0693 6.8302 C.3 1 noname 0.0599 4 C3 16.7087 -6.4332 4.0491 C.3 1 noname 0.0267 5 C4 15.6336 -6.7503 6.2052 C.3 1 noname 0.0267 6 N1 15.6785 -7.0632 4.8122 N.3 1 noname -0.1344 7 C5 14.8104 -7.9492 4.2542 C.2 1 noname -0.0435 8 C6 15.2894 -9.0892 3.5812 C.2 1 noname -0.0375 9 C7 13.4203 -7.7412 4.3522 C.2 1 noname -0.0763 10 C8 14.3933 -10.0112 3.0082 C.2 1 noname -0.0009 11 C9 12.5222 -8.6622 3.7873 C.2 1 noname -0.0476 12 O2 14.8693 -11.1013 2.3503 O.3 1 noname -0.2731 13 C10 13.0042 -9.8002 3.1123 C.2 1 noname -0.0330 14 C11 15.3643 -10.9122 1.0232 C.3 1 noname 0.0424 15 N2 12.1450 -10.6842 2.5493 N.3 1 noname 0.0296 16 C12 11.4390 -10.4242 1.4263 C.2 1 noname 0.0579 17 N3 11.5359 -9.2361 0.7813 N.2 1 noname -0.2163 18 N4 10.6288 -11.3792 0.9113 N.2 1 noname -0.2341 19 C13 10.8598 -8.9730 -0.3617 C.2 1 noname 0.0222 20 C14 9.9168 -11.1811 -0.2256 C.2 1 noname -0.0028 21 C15 11.0198 -7.7319 -1.0116 C.2 1 noname 0.0179 22 C16 10.0108 -9.9601 -0.9146 C.2 1 noname -0.0070 23 N5 11.8318 -6.7898 -0.4846 N.3 1 noname -0.1295 24 C17 10.3217 -7.4768 -2.2057 C.2 1 noname -0.0375 25 C18 9.3127 -9.6950 -2.1086 C.2 1 noname -0.0500 26 C19 13.1788 -6.6047 -0.9015 C.3 1 noname 0.0114 27 C20 9.4696 -8.4538 -2.7506 C.2 1 noname -0.0508 28 C21 13.7598 -5.4106 -0.1244 C.3 1 noname -0.0374 29 C22 14.0349 -7.8598 -0.6294 C.3 1 noname -0.0374 30 C23 15.2259 -5.1656 -0.5134 C.3 1 noname -0.0518 31 C24 15.5009 -7.6187 -1.0174 C.3 1 noname -0.0518 32 C25 16.0659 -6.4216 -0.2404 C.3 1 noname -0.0532 33 H1 18.8498 -6.1752 4.1971 H 1 noname 0.0579 34 H2 18.2848 -7.8203 4.5641 H 1 noname 0.0579 35 H3 17.0257 -6.7083 7.8583 H 1 noname 0.0579 36 H4 17.1586 -8.1494 6.8263 H 1 noname 0.0579 37 H5 16.7136 -6.7622 3.0091 H 1 noname 0.0458 38 H6 16.5576 -5.3531 4.0721 H 1 noname 0.0458 39 H7 14.8625 -7.3173 6.7323 H 1 noname 0.0458 40 H8 15.4285 -5.6852 6.3253 H 1 noname 0.0458 41 H9 16.2934 -9.2512 3.5063 H 1 noname 0.0667 42 H10 13.0603 -6.9171 4.8363 H 1 noname 0.0639 43 H11 11.5171 -8.4992 3.8623 H 1 noname 0.0640 44 H12 14.5692 -10.5422 0.3742 H 1 noname 0.0535 45 H13 16.1953 -10.2041 1.0213 H 1 noname 0.0535 46 H14 15.7152 -11.8703 0.6392 H 1 noname 0.0535 47 H15 12.0750 -11.5692 2.9384 H 1 noname 0.1374 48 H16 9.3187 -11.9301 -0.5786 H 1 noname 0.0847 49 H17 11.4947 -6.2487 0.2454 H 1 noname 0.1285 50 H18 10.4307 -6.5797 -2.6797 H 1 noname 0.0640 51 H19 8.6936 -10.3990 -2.5156 H 1 noname 0.0630 52 H20 13.2028 -6.3757 -1.9686 H 1 noname 0.0468 53 H21 8.9646 -8.2628 -3.6166 H 1 noname 0.0623 54 H22 13.7018 -5.6096 0.9476 H 1 noname 0.0282 55 H23 13.1787 -4.5145 -0.3504 H 1 noname 0.0282 56 H24 13.9828 -8.1137 0.4306 H 1 noname 0.0282 57 H25 13.6548 -8.6988 -1.2145 H 1 noname 0.0282 58 H26 15.2828 -4.9125 -1.5734 H 1 noname 0.0267 59 H27 15.6198 -4.3345 0.0716 H 1 noname 0.0267 60 H28 15.5648 -7.4206 -2.0884 H 1 noname 0.0267 61 H29 16.0859 -8.5077 -0.7843 H 1 noname 0.0267 62 H30 17.0959 -6.2425 -0.5503 H 1 noname 0.0266 63 H31 16.0488 -6.6436 0.8267 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 41 1 20 9 11 2 21 9 42 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 43 1 26 12 14 1 27 13 15 1 28 14 44 1 29 14 45 1 30 14 46 1 31 15 16 1 32 15 47 1 33 16 17 2 34 16 18 1 35 17 19 1 36 18 20 2 37 19 21 2 38 19 22 1 39 20 22 1 40 20 48 1 41 21 23 1 42 21 24 1 43 22 25 2 44 23 26 1 45 23 49 1 46 24 27 2 47 24 50 1 48 25 27 1 49 25 51 1 50 26 28 1 51 26 29 1 52 26 52 1 53 27 53 1 54 28 30 1 55 28 54 1 56 28 55 1 57 29 31 1 58 29 56 1 59 29 57 1 60 30 32 1 61 30 58 1 62 30 59 1 63 31 32 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1