@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439168 46 50 1 SMALL USER_CHARGES @ATOM 1 N1 33.9366 -14.0850 1.0321 N.1 1 noname -0.1841 2 C1 33.1546 -13.9569 1.8631 C.1 1 noname 0.0599 3 C2 32.2696 -13.8109 2.8041 C.2 1 noname -0.0044 4 C3 30.9966 -14.4028 2.6791 C.2 1 noname -0.0125 5 C4 32.5765 -13.0589 3.9560 C.2 1 noname -0.0218 6 C5 30.0297 -14.2458 3.6931 C.2 1 noname -0.0338 7 C6 31.6175 -12.9009 4.9700 C.2 1 noname -0.0464 8 C7 30.3506 -13.4918 4.8400 C.2 1 noname -0.0448 9 C8 28.6947 -14.8607 3.5431 C.3 1 noname 0.0016 10 N2 27.9927 -14.3497 2.4143 N.3 1 noname -0.0171 11 N3 27.6197 -15.0716 1.4044 N.2 1 noname -0.2925 12 C9 27.6027 -13.0747 2.2423 C.2 1 noname -0.0607 13 C10 26.9747 -14.2806 0.5325 C.2 1 noname 0.0299 14 C11 26.9467 -12.9787 1.0224 C.2 1 noname 0.0139 15 C12 26.3657 -11.8467 0.4095 C.2 1 noname -0.0124 16 C13 26.5397 -10.4887 0.6956 C.2 1 noname -0.0009 17 C14 25.4627 -11.8777 -0.6583 C.2 1 noname -0.0951 18 C15 25.7367 -9.7708 -0.1852 C.2 1 noname 0.0690 19 C16 27.3336 -9.7868 1.6186 C.2 1 noname -0.0098 20 N4 25.0967 -10.6277 -0.9882 N.3 1 noname -0.0338 21 N5 25.6896 -8.4198 -0.1582 N.2 1 noname -0.2492 22 C17 27.2955 -8.3698 1.6556 C.2 1 noname -0.0334 23 C18 26.4375 -7.7168 0.7327 C.2 1 noname 0.0134 24 C19 28.0915 -7.6338 2.5746 C.2 1 noname 0.0125 25 C20 28.9614 -8.1197 3.5486 C.2 1 noname 0.0293 26 C21 28.1914 -6.2539 2.7186 C.2 1 noname -0.0685 27 N6 29.5233 -7.0938 4.2066 N.2 1 noname -0.2950 28 N7 29.0613 -5.9918 3.7076 N.3 1 noname -0.0247 29 C22 29.4282 -4.6969 4.1506 C.3 1 noname -0.0380 30 H1 30.7586 -14.9488 1.8472 H 1 noname 0.0639 31 H2 33.4944 -12.6209 4.0661 H 1 noname 0.0636 32 H3 31.8425 -12.3549 5.8030 H 1 noname 0.0623 33 H4 29.6606 -13.3688 5.5820 H 1 noname 0.0626 34 H5 28.0877 -14.6877 4.4351 H 1 noname 0.0540 35 H6 28.8207 -15.9386 3.4312 H 1 noname 0.0540 36 H7 27.7576 -12.3207 2.9093 H 1 noname 0.0816 37 H8 26.5767 -14.5916 -0.3543 H 1 noname 0.0863 38 H9 25.1167 -12.7216 -1.1172 H 1 noname 0.0796 39 H10 27.9455 -10.2997 2.2495 H 1 noname 0.0637 40 H11 24.4777 -10.3847 -1.6942 H 1 noname 0.1537 41 H12 26.3705 -6.6988 0.7167 H 1 noname 0.0846 42 H13 29.1523 -9.1026 3.7426 H 1 noname 0.0863 43 H14 27.6954 -5.5509 2.1697 H 1 noname 0.0815 44 H15 30.1492 -4.7728 4.9646 H 1 noname 0.0453 45 H16 29.8792 -4.1389 3.3287 H 1 noname 0.0453 46 H17 28.5452 -4.1648 4.5066 H 1 noname 0.0453 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 30 1 7 5 7 2 8 5 31 1 9 6 8 2 10 6 9 1 11 7 8 1 12 7 32 1 13 8 33 1 14 9 10 1 15 9 34 1 16 9 35 1 17 10 11 1 18 10 12 1 19 11 13 2 20 12 14 2 21 12 36 1 22 13 14 1 23 13 37 1 24 14 15 1 25 15 16 1 26 15 17 2 27 16 18 2 28 16 19 1 29 17 20 1 30 17 38 1 31 18 21 1 32 18 20 1 33 19 22 2 34 19 39 1 35 20 40 1 36 21 23 2 37 22 24 1 38 22 23 1 39 23 41 1 40 24 25 1 41 24 26 2 42 25 27 2 43 25 42 1 44 26 28 1 45 26 43 1 46 27 28 1 47 28 29 1 48 29 44 1 49 29 45 1 50 29 46 1 @SUBSTRUCTURE 1 noname 1