@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443132 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 22.1590 -0.4416 -5.0427 O.2 1 noname -0.2593 2 C1 23.2799 -0.9945 -4.9447 C.2 1 noname 0.1184 3 N1 23.5949 -1.7985 -3.8967 N.3 1 noname -0.1277 4 C2 24.2199 -0.7815 -5.9616 C.2 1 noname 0.0167 5 C3 22.7489 -2.1194 -2.8797 C.2 1 noname -0.0199 6 N2 25.4538 -1.3194 -6.0255 N.2 1 noname -0.1876 7 N3 24.0128 -0.0065 -7.0385 N.3 1 noname 0.0350 8 C4 22.2288 -1.1634 -1.9697 C.2 1 noname -0.0191 9 C5 22.4029 -3.4763 -2.7246 C.2 1 noname -0.0337 10 C6 26.0127 -0.8744 -7.1625 C.2 1 noname 0.0621 11 C7 25.1067 -0.0435 -7.8064 C.2 1 noname 0.0075 12 C8 22.5828 0.1725 -2.0256 C.2 1 noname -0.0423 13 C9 21.3228 -1.5793 -0.9717 C.2 1 noname -0.0463 14 C10 21.5129 -3.8773 -1.7146 C.2 1 noname -0.0580 15 C11 25.2727 0.5825 -8.9273 C.1 1 noname 0.0796 16 C12 23.8647 0.5335 -1.8456 C.2 1 noname -0.0649 17 C13 21.5268 1.1455 -2.2456 C.3 1 noname -0.0275 18 C14 20.9568 -2.9302 -0.8347 C.2 1 noname -0.0533 19 N4 25.4127 1.1405 -9.9213 N.1 1 noname -0.1742 20 C15 24.3236 1.9015 -1.8566 C.3 1 noname -0.0344 21 C16 22.0417 2.5404 -2.6245 C.3 1 noname -0.0489 22 C17 20.0148 -3.3312 0.2342 C.3 1 noname 0.0131 23 C18 23.1876 2.9215 -1.6845 C.3 1 noname -0.0495 24 C19 20.5947 -3.0382 1.6312 C.3 1 noname 0.0024 25 N5 19.8267 -3.7341 2.6832 N.3 1 noname -0.2983 26 C20 18.5247 -3.0821 2.9382 C.3 1 noname 0.0219 27 C21 20.6086 -3.7590 3.9352 C.3 1 noname 0.0219 28 C22 17.7577 -3.8740 4.0082 C.3 1 noname 0.0595 29 C23 19.8476 -4.5650 4.9962 C.3 1 noname 0.0595 30 O2 18.5556 -3.9920 5.1852 O.3 1 noname -0.3786 31 H1 24.4698 -2.2154 -3.9056 H 1 noname 0.1375 32 H2 23.2028 0.4924 -7.2254 H 1 noname 0.1552 33 H3 22.7958 -4.1772 -3.3556 H 1 noname 0.0639 34 H4 26.9496 -1.1123 -7.4934 H 1 noname 0.0868 35 H5 20.9258 -0.8943 -0.3267 H 1 noname 0.0632 36 H6 21.2688 -4.8652 -1.6256 H 1 noname 0.0626 37 H7 24.5546 -0.1673 -1.7015 H 1 noname 0.0578 38 H8 20.8758 0.7995 -3.0505 H 1 noname 0.0316 39 H9 20.9317 1.2325 -1.3346 H 1 noname 0.0316 40 H10 24.8315 2.0875 -2.8035 H 1 noname 0.0310 41 H11 25.0375 2.0405 -1.0445 H 1 noname 0.0310 42 H12 21.2317 3.2645 -2.5325 H 1 noname 0.0270 43 H13 22.4006 2.5325 -3.6554 H 1 noname 0.0270 44 H14 19.0798 -2.7872 0.1043 H 1 noname 0.0329 45 H15 19.7998 -4.3991 0.1683 H 1 noname 0.0329 46 H16 22.8346 2.9065 -0.6515 H 1 noname 0.0270 47 H17 23.5496 3.9205 -1.9245 H 1 noname 0.0270 48 H18 21.6236 -3.4021 1.6532 H 1 noname 0.0434 49 H19 20.6027 -1.9622 1.8182 H 1 noname 0.0434 50 H20 18.6777 -2.0591 3.2893 H 1 noname 0.0454 51 H21 17.9287 -3.0600 2.0273 H 1 noname 0.0454 52 H22 21.5735 -4.2360 3.7602 H 1 noname 0.0454 53 H23 20.7736 -2.7430 4.2992 H 1 noname 0.0454 54 H24 16.8287 -3.3570 4.2522 H 1 noname 0.0579 55 H25 17.5236 -4.8680 3.6253 H 1 noname 0.0579 56 H26 19.7456 -5.5989 4.6622 H 1 noname 0.0579 57 H27 20.3966 -4.5439 5.9372 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 32 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 33 1 17 10 11 2 18 10 34 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 35 1 24 14 18 1 25 14 36 1 26 15 19 3 27 16 20 1 28 16 37 1 29 17 21 1 30 17 38 1 31 17 39 1 32 18 22 1 33 20 23 1 34 20 40 1 35 20 41 1 36 21 23 1 37 21 42 1 38 21 43 1 39 22 24 1 40 22 44 1 41 22 45 1 42 23 46 1 43 23 47 1 44 24 25 1 45 24 48 1 46 24 49 1 47 25 26 1 48 25 27 1 49 26 28 1 50 26 50 1 51 26 51 1 52 27 29 1 53 27 52 1 54 27 53 1 55 28 30 1 56 28 54 1 57 28 55 1 58 29 30 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1