@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4010 90 95 1 SMALL USER_CHARGES @ATOM 1 S1 2.2232 -2.0452 2.4012 S.3 1 noname -0.0618 2 S2 2.2021 -0.0552 1.8343 S.3 1 noname -0.0618 3 C1 2.0841 -1.9581 4.1231 C.2 1 noname -0.0611 4 C2 0.5182 0.2837 1.6153 C.2 1 noname -0.0611 5 N1 2.2600 -0.8451 4.8551 N.3 1 noname -0.0419 6 C3 1.7520 -3.0200 4.9651 C.2 1 noname 0.0026 7 N2 -0.4827 -0.6081 1.7364 N.3 1 noname -0.0419 8 C4 -0.0138 1.5317 1.2894 C.2 1 noname 0.0026 9 C5 2.0660 -1.1420 6.1491 C.2 1 noname -0.0744 10 C6 1.7500 -2.4949 6.2531 C.2 1 noname -0.0228 11 C7 1.4140 -4.3929 4.5482 C.3 1 noname 0.0109 12 C8 -1.6478 0.0098 1.4894 C.2 1 noname -0.0744 13 C9 -1.3898 1.3508 1.2055 C.2 1 noname -0.0228 14 C10 0.7340 2.7827 1.0775 C.3 1 noname 0.0109 15 C11 2.1319 -0.3180 7.2831 C.2 1 noname -0.0426 16 C12 1.4809 -3.0799 7.5041 C.2 1 noname -0.0384 17 C13 0.1251 -4.4138 3.6963 C.3 1 noname 0.1444 18 C14 -2.9577 -0.4920 1.4775 C.2 1 noname -0.0426 19 C15 -2.4308 2.2418 0.8966 C.2 1 noname -0.0384 20 C16 0.4619 3.8347 2.1815 C.3 1 noname 0.1444 21 C17 1.8699 -0.8939 8.5421 C.2 1 noname -0.0511 22 C18 1.5479 -2.2639 8.6521 C.2 1 noname -0.0539 23 O1 -0.9459 -3.8328 4.4554 O.3 1 noname -0.1986 24 C19 -0.2079 -5.7897 3.2864 C.2 1 noname 0.0536 25 C20 -4.0127 0.3899 1.1686 C.2 1 noname -0.0511 26 C21 -3.7508 1.7468 0.8796 C.2 1 noname -0.0539 27 O2 1.0708 5.0817 1.8245 O.3 1 noname -0.1986 28 C22 1.0058 3.4178 3.4844 C.2 1 noname 0.0536 29 C23 -2.0558 -3.4187 3.8475 C.2 1 noname 0.1419 30 O3 -0.3399 -6.6866 4.1494 O.2 1 noname -0.2861 31 N3 -0.4049 -6.0626 1.9795 N.3 1 noname -0.0674 32 C24 0.5468 5.8337 0.8587 C.2 1 noname 0.1419 33 O4 0.2318 3.2379 4.4514 O.2 1 noname -0.2861 34 N4 2.3347 3.2318 3.6285 N.3 1 noname -0.0674 35 O5 -2.2119 -3.5526 2.6436 O.2 1 noname -0.2545 36 C25 -3.0729 -2.7807 4.6295 C.3 1 noname 0.0221 37 C26 -0.7610 -7.3514 1.5006 C.3 1 noname 0.0279 38 O6 -0.5011 5.5328 0.3048 O.2 1 noname -0.2545 39 C27 1.2267 7.0337 0.4787 C.3 1 noname 0.0221 40 C28 2.9266 2.8510 4.8615 C.3 1 noname 0.0279 41 C29 -0.9861 -7.2974 0.0437 C.2 1 noname -0.0486 42 C30 4.3895 2.7400 4.7085 C.2 1 noname -0.0486 43 C31 0.0827 -6.9964 -0.8240 C.2 1 noname -0.0531 44 C32 -2.2640 -7.5343 -0.4991 C.2 1 noname -0.0531 45 C33 5.0504 1.5141 4.9216 C.2 1 noname -0.0531 46 C34 5.1454 3.8740 4.3496 C.2 1 noname -0.0531 47 C35 -0.1232 -6.9273 -2.2129 C.2 1 noname -0.0594 48 C36 -2.4741 -7.4642 -1.8879 C.2 1 noname -0.0594 49 C37 6.4442 1.4202 4.7707 C.2 1 noname -0.0594 50 C38 6.5392 3.7831 4.1957 C.2 1 noname -0.0594 51 C39 -1.4022 -7.1603 -2.7438 C.2 1 noname -0.0613 52 C40 7.1891 2.5552 4.4048 C.2 1 noname -0.0613 53 H1 2.4870 0.0298 4.5052 H 1 noname 0.1533 54 H2 -0.3818 -1.5460 1.9604 H 1 noname 0.1533 55 H3 2.2449 -4.8008 3.9693 H 1 noname 0.0349 56 H4 1.2660 -5.0188 5.4292 H 1 noname 0.0349 57 H5 0.4390 3.1898 0.1106 H 1 noname 0.0349 58 H6 1.8049 2.5758 1.0365 H 1 noname 0.0349 59 H7 2.3619 0.6719 7.1992 H 1 noname 0.0642 60 H8 1.2439 -4.0688 7.5822 H 1 noname 0.0629 61 H9 0.2930 -3.8148 2.7994 H 1 noname 0.0711 62 H10 -3.1448 -1.4729 1.6815 H 1 noname 0.0642 63 H11 -2.2399 3.2218 0.6856 H 1 noname 0.0629 64 H12 -0.6130 3.9868 2.2925 H 1 noname 0.0711 65 H13 1.9119 -0.3139 9.3811 H 1 noname 0.0623 66 H14 1.3608 -2.6678 9.5702 H 1 noname 0.0622 67 H15 -4.9727 0.0440 1.1516 H 1 noname 0.0623 68 H16 -4.5238 2.3739 0.6537 H 1 noname 0.0622 69 H17 -0.3260 -5.3356 1.3416 H 1 noname 0.1314 70 H18 2.9046 3.3779 2.8576 H 1 noname 0.1314 71 H19 -3.9179 -2.5037 3.9976 H 1 noname 0.0336 72 H20 -3.4129 -3.4656 5.4055 H 1 noname 0.0336 73 H21 -2.6620 -1.8837 5.0935 H 1 noname 0.0336 74 H22 0.0408 -8.0603 1.7187 H 1 noname 0.0483 75 H23 -1.6670 -7.6844 2.0137 H 1 noname 0.0483 76 H24 0.6857 7.5397 -0.3211 H 1 noname 0.0336 77 H25 1.2957 7.6967 1.3408 H 1 noname 0.0336 78 H26 2.2296 6.7857 0.1328 H 1 noname 0.0336 79 H27 2.5006 1.8991 5.1805 H 1 noname 0.0483 80 H28 2.7046 3.6009 5.6235 H 1 noname 0.0483 81 H29 1.0146 -6.8243 -0.4450 H 1 noname 0.0626 82 H30 -3.0491 -7.7523 0.1149 H 1 noname 0.0626 83 H31 4.5194 0.6842 5.1886 H 1 noname 0.0626 84 H32 4.6803 4.7700 4.1967 H 1 noname 0.0626 85 H33 0.6545 -6.7053 -2.8338 H 1 noname 0.0622 86 H34 -3.4031 -7.6321 -2.2728 H 1 noname 0.0622 87 H35 6.9161 0.5293 4.9267 H 1 noname 0.0622 88 H36 7.0791 4.6071 3.9327 H 1 noname 0.0622 89 H37 -1.5543 -7.1092 -3.7506 H 1 noname 0.0622 90 H38 8.2000 2.4872 4.2938 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 53 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 54 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 55 1 21 11 56 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 57 1 27 14 58 1 28 15 21 2 29 15 59 1 30 16 22 2 31 16 60 1 32 17 23 1 33 17 24 1 34 17 61 1 35 18 25 2 36 18 62 1 37 19 26 2 38 19 63 1 39 20 27 1 40 20 28 1 41 20 64 1 42 21 22 1 43 21 65 1 44 22 66 1 45 23 29 1 46 24 30 2 47 24 31 1 48 25 26 1 49 25 67 1 50 26 68 1 51 27 32 1 52 28 33 2 53 28 34 1 54 29 35 2 55 29 36 1 56 31 37 1 57 31 69 1 58 32 38 2 59 32 39 1 60 34 40 1 61 34 70 1 62 36 71 1 63 36 72 1 64 36 73 1 65 37 41 1 66 37 74 1 67 37 75 1 68 39 76 1 69 39 77 1 70 39 78 1 71 40 42 1 72 40 79 1 73 40 80 1 74 41 43 2 75 41 44 1 76 42 45 2 77 42 46 1 78 43 47 1 79 43 81 1 80 44 48 2 81 44 82 1 82 45 49 1 83 45 83 1 84 46 50 2 85 46 84 1 86 47 51 2 87 47 85 1 88 48 51 1 89 48 86 1 90 49 52 2 91 49 87 1 92 50 52 1 93 50 88 1 94 51 89 1 95 52 90 1 @SUBSTRUCTURE 1 noname 1