@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443118 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 21.8581 -18.2376 5.0084 O.2 1 noname -0.2593 2 C1 22.8931 -17.6416 4.6245 C.2 1 noname 0.1185 3 N1 24.0260 -18.3165 4.3135 N.3 1 noname -0.1265 4 C2 22.8430 -16.2536 4.4635 C.2 1 noname 0.0167 5 C3 24.1380 -19.6695 4.3386 C.2 1 noname -0.0123 6 N2 23.8660 -15.4665 4.0775 N.2 1 noname -0.1876 7 N3 21.7410 -15.5065 4.6336 N.3 1 noname 0.0350 8 C4 23.4389 -20.5134 3.4386 C.2 1 noname -0.0144 9 C5 24.9989 -20.2275 5.2956 C.2 1 noname -0.0290 10 C6 23.3849 -14.2134 4.0056 C.2 1 noname 0.0621 11 C7 22.0379 -14.2375 4.3356 C.2 1 noname 0.0075 12 C8 22.5949 -20.0054 2.4566 C.2 1 noname -0.0416 13 C9 23.6049 -21.9124 3.5477 C.2 1 noname -0.0313 14 C10 25.1409 -21.6194 5.3957 C.2 1 noname -0.0430 15 C11 21.2099 -13.2414 4.3326 C.1 1 noname 0.0796 16 C12 23.0738 -19.1414 1.5427 C.2 1 noname -0.0645 17 C13 21.1958 -20.4014 2.4757 C.3 1 noname -0.0270 18 C14 24.4418 -22.4894 4.5277 C.2 1 noname -0.0382 19 N4 20.4688 -12.3624 4.3337 N.1 1 noname -0.1742 20 C15 22.2758 -18.5313 0.5057 C.3 1 noname -0.0293 21 C16 20.4038 -20.0053 1.2178 C.3 1 noname -0.0437 22 C17 24.6128 -23.9683 4.6447 C.3 1 noname 0.0877 23 C18 20.7557 -18.5793 0.7658 C.3 1 noname -0.0316 24 O2 23.7557 -24.6493 3.7098 O.3 1 noname -0.3694 25 C19 26.0858 -24.3353 4.3618 C.3 1 noname -0.0318 26 C20 24.2157 -24.4473 6.0608 C.3 1 noname -0.0318 27 C21 20.3417 -17.5412 1.8288 C.3 1 noname -0.0596 28 C22 19.9987 -18.2612 -0.5381 C.3 1 noname -0.0596 29 C23 23.9517 -26.0253 3.3728 C.3 1 noname 0.0606 30 C24 22.7076 -26.5692 2.6558 C.3 1 noname 0.0220 31 N5 22.2656 -25.6972 1.5449 N.3 1 noname -0.2964 32 C25 20.9215 -26.1132 1.0920 C.3 1 noname 0.0220 33 C26 23.2065 -25.7571 0.4069 C.3 1 noname 0.0220 34 C27 20.4385 -25.1851 -0.0319 C.3 1 noname 0.0595 35 C28 22.7185 -24.8391 -0.7229 C.3 1 noname 0.0595 36 O3 21.3894 -25.1981 -1.0928 O.3 1 noname -0.3786 37 H1 24.8080 -17.8015 4.0666 H 1 noname 0.1375 38 H2 20.8679 -15.8385 4.8956 H 1 noname 0.1552 39 H3 25.5159 -19.6224 5.9347 H 1 noname 0.0639 40 H4 23.9229 -13.3884 3.7316 H 1 noname 0.0868 41 H5 23.1059 -22.5234 2.8997 H 1 noname 0.0633 42 H6 25.7608 -22.0024 6.1097 H 1 noname 0.0627 43 H7 24.0368 -18.9003 1.5627 H 1 noname 0.0579 44 H8 21.1088 -21.4843 2.5767 H 1 noname 0.0316 45 H9 20.7238 -19.9423 3.3458 H 1 noname 0.0316 46 H10 22.5787 -17.4892 0.3968 H 1 noname 0.0315 47 H11 22.4967 -19.0493 -0.4271 H 1 noname 0.0315 48 H12 19.3367 -20.0772 1.4268 H 1 noname 0.0275 49 H13 20.6517 -20.7033 0.4148 H 1 noname 0.0275 50 H14 26.2337 -25.4073 4.4868 H 1 noname 0.0263 51 H15 26.7537 -23.8153 5.0498 H 1 noname 0.0263 52 H16 26.3397 -24.0573 3.3378 H 1 noname 0.0263 53 H17 24.8527 -23.9882 6.8168 H 1 noname 0.0263 54 H18 24.3217 -25.5273 6.1358 H 1 noname 0.0263 55 H19 23.1757 -24.1842 6.2649 H 1 noname 0.0263 56 H20 19.2676 -17.6032 2.0089 H 1 noname 0.0236 57 H21 20.5876 -16.5362 1.4839 H 1 noname 0.0236 58 H22 20.8636 -17.7262 2.7629 H 1 noname 0.0236 59 H23 20.2716 -17.2672 -0.8940 H 1 noname 0.0236 60 H24 18.9226 -18.2922 -0.3580 H 1 noname 0.0236 61 H25 20.2496 -18.9942 -1.3050 H 1 noname 0.0236 62 H26 24.8246 -26.1273 2.7279 H 1 noname 0.0580 63 H27 24.1096 -26.6182 4.2729 H 1 noname 0.0580 64 H28 22.9176 -27.5762 2.2899 H 1 noname 0.0454 65 H29 21.9115 -26.6292 3.3999 H 1 noname 0.0454 66 H30 20.9495 -27.1391 0.7220 H 1 noname 0.0454 67 H31 20.2165 -26.0531 1.9230 H 1 noname 0.0454 68 H32 24.1955 -25.4211 0.7190 H 1 noname 0.0454 69 H33 23.2785 -26.7801 0.0320 H 1 noname 0.0454 70 H34 19.4744 -25.5331 -0.4038 H 1 noname 0.0579 71 H35 20.3284 -24.1700 0.3531 H 1 noname 0.0579 72 H36 23.3744 -24.9430 -1.5869 H 1 noname 0.0579 73 H37 22.7354 -23.8020 -0.3819 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 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 38 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 39 1 17 10 11 2 18 10 40 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 41 1 24 14 18 1 25 14 42 1 26 15 19 3 27 16 20 1 28 16 43 1 29 17 21 1 30 17 44 1 31 17 45 1 32 18 22 1 33 20 23 1 34 20 46 1 35 20 47 1 36 21 23 1 37 21 48 1 38 21 49 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 25 50 1 46 25 51 1 47 25 52 1 48 26 53 1 49 26 54 1 50 26 55 1 51 27 56 1 52 27 57 1 53 27 58 1 54 28 59 1 55 28 60 1 56 28 61 1 57 29 30 1 58 29 62 1 59 29 63 1 60 30 31 1 61 30 64 1 62 30 65 1 63 31 32 1 64 31 33 1 65 32 34 1 66 32 66 1 67 32 67 1 68 33 35 1 69 33 68 1 70 33 69 1 71 34 36 1 72 34 70 1 73 34 71 1 74 35 36 1 75 35 72 1 76 35 73 1 @SUBSTRUCTURE 1 noname 1