@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443651 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 12.6630 -24.1913 0.6129 O.3 1 noname -0.3196 2 C1 13.9760 -23.9132 0.7330 C.2 1 noname 0.1563 3 C2 12.0549 -22.9912 0.7040 C.2 1 noname 0.1130 4 N1 14.1489 -22.5941 0.8941 N.2 1 noname -0.1357 5 N2 14.9759 -24.8172 0.6930 N.3 1 noname -0.0404 6 N3 12.9819 -22.0341 0.8780 N.2 1 noname -0.1261 7 C3 10.6708 -22.7791 0.6240 C.2 1 noname 0.0057 8 C4 14.7609 -26.2212 0.5531 C.3 1 noname 0.0422 9 C5 9.6657 -23.7241 0.4250 C.2 1 noname 0.0020 10 C6 10.0137 -21.5510 0.7260 C.2 1 noname -0.0618 11 C7 14.1828 -26.5392 -0.7778 C.2 1 noname -0.0471 12 C8 16.0959 -26.9732 0.7991 C.3 1 noname -0.0270 13 C9 8.4506 -23.0430 0.4131 C.2 1 noname 0.0650 14 C10 9.6827 -25.1181 0.2481 C.2 1 noname -0.0246 15 N4 8.6876 -21.7370 0.5961 N.3 1 noname -0.0016 16 C11 12.9327 -27.1862 -0.8748 C.2 1 noname -0.0521 17 C12 14.8638 -26.1901 -1.9638 C.2 1 noname -0.0521 18 C13 16.6828 -26.6031 2.1752 C.3 1 noname -0.0609 19 C14 15.9028 -28.5012 0.7532 C.3 1 noname -0.0609 20 N5 7.2775 -23.6970 0.2341 N.2 1 noname -0.2522 21 C15 8.4576 -25.7861 0.0621 C.2 1 noname -0.0520 22 C16 12.3726 -27.4761 -2.1298 C.2 1 noname -0.0592 23 C17 14.3057 -26.4821 -3.2209 C.2 1 noname -0.0592 24 C18 7.2565 -25.0470 0.0592 C.2 1 noname -0.0029 25 C19 13.0596 -27.1251 -3.3038 C.2 1 noname -0.0613 26 H1 15.8849 -24.4971 0.7971 H 1 noname 0.1324 27 H2 14.0708 -26.5342 1.3411 H 1 noname 0.0523 28 H3 10.4657 -20.6479 0.8751 H 1 noname 0.0797 29 H4 16.8239 -26.6921 0.0361 H 1 noname 0.0316 30 H5 10.5597 -25.6391 0.2511 H 1 noname 0.0630 31 H6 8.0116 -21.0419 0.6271 H 1 noname 0.1537 32 H7 12.4246 -27.4431 -0.0277 H 1 noname 0.0626 33 H8 15.7668 -25.7170 -1.9128 H 1 noname 0.0626 34 H9 17.5988 -27.1681 2.3482 H 1 noname 0.0234 35 H10 16.9168 -25.5390 2.2083 H 1 noname 0.0234 36 H11 15.9628 -26.8371 2.9603 H 1 noname 0.0234 37 H12 16.8458 -28.9982 0.9842 H 1 noname 0.0234 38 H13 15.1507 -28.8022 1.4843 H 1 noname 0.0234 39 H14 15.5817 -28.8101 -0.2417 H 1 noname 0.0234 40 H15 8.4386 -26.7981 -0.0698 H 1 noname 0.0639 41 H16 11.4655 -27.9411 -2.1887 H 1 noname 0.0622 42 H17 14.8057 -26.2240 -4.0729 H 1 noname 0.0622 43 H18 6.3654 -25.5250 -0.0757 H 1 noname 0.0839 44 H19 12.6535 -27.3360 -4.2158 H 1 noname 0.0622 @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 1 9 5 26 1 10 7 9 1 11 7 10 2 12 8 11 1 13 8 12 1 14 8 27 1 15 9 13 2 16 9 14 1 17 10 15 1 18 10 28 1 19 11 16 2 20 11 17 1 21 12 18 1 22 12 19 1 23 12 29 1 24 13 20 1 25 13 15 1 26 14 21 2 27 14 30 1 28 15 31 1 29 16 22 1 30 16 32 1 31 17 23 2 32 17 33 1 33 18 34 1 34 18 35 1 35 18 36 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 24 2 40 21 24 1 41 21 40 1 42 22 25 2 43 22 41 1 44 23 25 1 45 23 42 1 46 24 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1