@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446320 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 24.4627 -12.0458 -0.7999 O.3 1 noname -0.2641 2 C1 23.5416 -13.0198 -0.5639 C.2 1 noname 0.0397 3 C2 24.0146 -10.7067 -1.0329 C.3 1 noname 0.0564 4 C3 22.8085 -13.0677 0.6401 C.2 1 noname 0.0291 5 C4 23.3465 -14.0198 -1.5328 C.2 1 noname -0.0182 6 C5 25.2307 -9.7676 -1.0458 C.3 1 noname -0.0149 7 N1 22.9905 -12.1266 1.6012 N.2 1 noname -0.2198 8 C6 21.8685 -14.1027 0.8641 C.2 1 noname 0.0234 9 C7 22.4145 -15.0488 -1.3148 C.2 1 noname -0.0464 10 C8 26.1396 -10.0586 -2.2518 C.3 1 noname -0.0355 11 C9 24.7766 -8.2985 -1.0898 C.3 1 noname -0.0355 12 C10 22.3285 -12.0856 2.7853 C.2 1 noname 0.0107 13 C11 21.1574 -14.1057 2.0782 C.2 1 noname -0.0329 14 C12 21.6744 -15.0917 -0.1207 C.2 1 noname -0.0456 15 C13 27.3127 -9.0675 -2.2718 C.3 1 noname -0.0045 16 C14 26.0016 -7.3745 -1.1477 C.3 1 noname -0.0045 17 C15 22.5974 -11.0285 3.6963 C.2 1 noname -0.0584 18 C16 21.3814 -13.1036 3.0373 C.2 1 noname -0.0120 19 N2 26.8156 -7.6844 -2.3328 N.3 1 noname -0.3166 20 N3 23.4744 -10.0044 3.5754 N.3 1 noname -0.1051 21 C17 21.9633 -10.8234 4.9254 C.2 1 noname 0.0334 22 C18 23.3454 -9.2214 4.6715 C.2 1 noname 0.0129 23 C19 24.3684 -9.7054 2.5904 C.2 1 noname -0.0634 24 N4 22.4263 -9.7104 5.5125 N.2 1 noname -0.2185 25 C20 24.1034 -8.0523 4.8345 C.2 1 noname 0.0276 26 C21 25.1544 -8.5453 2.6954 C.2 1 noname -0.0170 27 C22 25.0143 -7.7052 3.8215 C.2 1 noname 0.0526 28 O2 25.7193 -6.5472 3.9856 O.3 1 noname -0.2656 29 C23 26.5773 -6.0261 2.9646 C.3 1 noname 0.0768 30 C24 27.1532 -4.6850 3.4286 C.3 1 noname 0.0703 31 O3 27.9872 -4.1540 2.4026 O.3 1 noname -0.3821 32 C25 28.6032 -2.8969 2.6687 C.3 1 noname 0.0357 33 H1 23.4946 -10.6506 -1.9909 H 1 noname 0.0574 34 H2 23.3346 -10.3856 -0.2418 H 1 noname 0.0574 35 H3 23.8825 -13.9957 -2.4018 H 1 noname 0.0650 36 H4 25.8036 -9.9276 -0.1318 H 1 noname 0.0327 37 H5 22.2754 -15.7688 -2.0248 H 1 noname 0.0623 38 H6 25.5676 -9.9585 -3.1758 H 1 noname 0.0283 39 H7 26.5266 -11.0756 -2.1808 H 1 noname 0.0283 40 H8 24.1575 -8.1315 -1.9728 H 1 noname 0.0283 41 H9 24.1945 -8.0685 -0.1967 H 1 noname 0.0283 42 H10 20.4713 -14.8366 2.2723 H 1 noname 0.0630 43 H11 20.9994 -15.8447 0.0262 H 1 noname 0.0629 44 H12 27.9226 -9.2035 -1.3767 H 1 noname 0.0428 45 H13 27.9286 -9.2625 -3.1508 H 1 noname 0.0428 46 H14 25.6645 -6.3394 -1.2097 H 1 noname 0.0428 47 H15 26.5995 -7.4974 -0.2437 H 1 noname 0.0428 48 H16 20.8514 -13.1265 3.9084 H 1 noname 0.0646 49 H17 27.6336 -7.0713 -2.3027 H 1 noname 0.1222 50 H18 21.2393 -11.4194 5.3255 H 1 noname 0.0861 51 H19 24.4853 -10.3044 1.7764 H 1 noname 0.0797 52 H20 23.9883 -7.4662 5.6616 H 1 noname 0.0687 53 H21 25.8163 -8.3182 1.9545 H 1 noname 0.0663 54 H22 27.3992 -6.7181 2.7746 H 1 noname 0.0596 55 H23 26.0132 -5.8660 2.0446 H 1 noname 0.0596 56 H24 26.3352 -3.9949 3.6347 H 1 noname 0.0590 57 H25 27.7362 -4.8390 4.3377 H 1 noname 0.0590 58 H26 29.2061 -2.6058 1.8087 H 1 noname 0.0529 59 H27 27.8391 -2.1388 2.8437 H 1 noname 0.0529 60 H28 29.2452 -2.9768 3.5467 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 33 1 7 3 34 1 8 4 7 2 9 4 8 1 10 5 9 1 11 5 35 1 12 6 10 1 13 6 11 1 14 6 36 1 15 7 12 1 16 8 13 2 17 8 14 1 18 9 14 2 19 9 37 1 20 10 15 1 21 10 38 1 22 10 39 1 23 11 16 1 24 11 40 1 25 11 41 1 26 12 17 1 27 12 18 2 28 13 18 1 29 13 42 1 30 14 43 1 31 15 19 1 32 15 44 1 33 15 45 1 34 16 19 1 35 16 46 1 36 16 47 1 37 17 20 1 38 17 21 2 39 18 48 1 40 19 49 1 41 20 22 1 42 20 23 1 43 21 24 1 44 21 50 1 45 22 25 1 46 22 24 2 47 23 26 2 48 23 51 1 49 25 27 2 50 25 52 1 51 26 27 1 52 26 53 1 53 27 28 1 54 28 29 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 31 32 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1