@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443171 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.3342 -22.8504 -1.6903 O.2 1 noname -0.2593 2 C1 2.2382 -22.1494 -1.1782 C.2 1 noname 0.1185 3 N1 3.5491 -22.3623 -1.4542 N.3 1 noname -0.1265 4 C2 1.8791 -21.1103 -0.3172 C.2 1 noname 0.0167 5 C3 3.9760 -23.2742 -2.3551 C.2 1 noname -0.0125 6 N2 2.7280 -20.2603 0.2887 N.2 1 noname -0.1876 7 N3 0.6181 -20.8073 0.0227 N.3 1 noname 0.0350 8 C4 4.4360 -24.5512 -1.9661 C.2 1 noname -0.0153 9 C5 3.9440 -22.9252 -3.7161 C.2 1 noname -0.0299 10 C6 1.9770 -19.4213 1.0217 C.2 1 noname 0.0621 11 C7 0.6431 -19.7703 0.8618 C.2 1 noname 0.0075 12 C8 4.5019 -24.9301 -0.6331 C.2 1 noname -0.0417 13 C9 4.8109 -25.4741 -2.9640 C.2 1 noname -0.0345 14 C10 4.3109 -23.8592 -4.6960 C.2 1 noname -0.0463 15 C11 -0.3878 -19.2142 1.4188 C.1 1 noname 0.0796 16 C12 5.4688 -24.4291 0.1499 C.2 1 noname -0.0645 17 C13 3.4979 -25.8520 -0.1300 C.3 1 noname -0.0270 18 C14 4.7089 -25.1681 -4.3419 C.2 1 noname -0.0431 19 N4 -1.2999 -18.7242 1.9099 N.1 1 noname -0.1742 20 C15 5.6318 -24.7650 1.5459 C.3 1 noname -0.0293 21 C16 3.7998 -26.4190 1.2709 C.3 1 noname -0.0437 22 C17 5.0448 -26.1860 -5.3919 C.3 1 noname 0.0403 23 C18 4.3598 -25.3330 2.2049 C.3 1 noname -0.0316 24 N5 4.9658 -27.5799 -4.8328 N.3 1 noname -0.2948 25 C19 4.1128 -26.0879 -6.6258 C.3 1 noname -0.0427 26 C20 6.4727 -25.8469 -5.8778 C.3 1 noname -0.0427 27 C21 4.7297 -25.9609 3.5649 C.3 1 noname -0.0596 28 C22 3.3228 -24.2169 2.4439 C.3 1 noname -0.0596 29 C23 3.5828 -28.0069 -4.5048 C.3 1 noname 0.0223 30 C24 5.6427 -28.6359 -5.6138 C.3 1 noname -0.0124 31 C25 3.5697 -29.0548 -3.3788 C.3 1 noname 0.0591 32 O2 2.2877 -29.0287 -2.7597 O.3 1 noname -0.3832 33 C26 2.1167 -29.7787 -1.5607 C.3 1 noname 0.0356 34 H1 4.2080 -21.8032 -1.0132 H 1 noname 0.1375 35 H2 -0.1758 -21.2702 -0.2861 H 1 noname 0.1552 36 H3 3.6350 -21.9942 -4.0000 H 1 noname 0.0639 37 H4 2.3350 -18.6593 1.6018 H 1 noname 0.0868 38 H5 5.1469 -26.3950 -2.6840 H 1 noname 0.0633 39 H6 4.2739 -23.5761 -5.6739 H 1 noname 0.0626 40 H7 6.1378 -23.8071 -0.2400 H 1 noname 0.0579 41 H8 3.4008 -26.7040 -0.8069 H 1 noname 0.0316 42 H9 2.5379 -25.3340 -0.0970 H 1 noname 0.0316 43 H10 6.4317 -25.5040 1.6159 H 1 noname 0.0315 44 H11 5.9447 -23.8740 2.0939 H 1 noname 0.0315 45 H12 4.5378 -27.2169 1.1719 H 1 noname 0.0275 46 H13 2.8858 -26.8399 1.6939 H 1 noname 0.0275 47 H14 4.3297 -26.8909 -7.3237 H 1 noname 0.0252 48 H15 4.2617 -25.1429 -7.1497 H 1 noname 0.0252 49 H16 3.0677 -26.1579 -6.3207 H 1 noname 0.0252 50 H17 6.5327 -24.8019 -6.1888 H 1 noname 0.0252 51 H18 6.7417 -26.4689 -6.7308 H 1 noname 0.0252 52 H19 7.1907 -26.0169 -5.0758 H 1 noname 0.0252 53 H20 3.8407 -26.3869 4.0330 H 1 noname 0.0236 54 H21 5.1457 -25.1979 4.2239 H 1 noname 0.0236 55 H22 5.4687 -26.7488 3.4230 H 1 noname 0.0236 56 H23 3.7467 -23.4539 3.0980 H 1 noname 0.0236 57 H24 2.4328 -24.6339 2.9160 H 1 noname 0.0236 58 H25 3.0407 -23.7509 1.5010 H 1 noname 0.0236 59 H26 2.9997 -27.1579 -4.1508 H 1 noname 0.0454 60 H27 3.0837 -28.4118 -5.3867 H 1 noname 0.0454 61 H28 5.5256 -29.5988 -5.1197 H 1 noname 0.0394 62 H29 5.2276 -28.7148 -6.6167 H 1 noname 0.0394 63 H30 6.7096 -28.4298 -5.6867 H 1 noname 0.0394 64 H31 3.7607 -30.0467 -3.7877 H 1 noname 0.0579 65 H32 4.3397 -28.8077 -2.6467 H 1 noname 0.0579 66 H33 1.0837 -29.6757 -1.2287 H 1 noname 0.0529 67 H34 2.3326 -30.8316 -1.7407 H 1 noname 0.0529 68 H35 2.7806 -29.3947 -0.7847 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 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 35 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 36 1 17 10 11 2 18 10 37 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 38 1 24 14 18 1 25 14 39 1 26 15 19 3 27 16 20 1 28 16 40 1 29 17 21 1 30 17 41 1 31 17 42 1 32 18 22 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 23 1 37 21 45 1 38 21 46 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 30 1 46 25 47 1 47 25 48 1 48 25 49 1 49 26 50 1 50 26 51 1 51 26 52 1 52 27 53 1 53 27 54 1 54 27 55 1 55 28 56 1 56 28 57 1 57 28 58 1 58 29 31 1 59 29 59 1 60 29 60 1 61 30 61 1 62 30 62 1 63 30 63 1 64 31 32 1 65 31 64 1 66 31 65 1 67 32 33 1 68 33 66 1 69 33 67 1 70 33 68 1 @SUBSTRUCTURE 1 noname 1