@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439912 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 8.1365 -5.4194 2.4362 S.3 1 noname -0.2063 2 C1 7.3705 -5.0333 0.9273 C.2 1 noname 0.0405 3 C2 6.7025 -4.8823 3.2402 C.2 1 noname 0.0149 4 C3 7.9665 -5.2373 -0.3375 C.2 1 noname -0.0023 5 C4 6.0875 -4.4753 1.0504 C.2 1 noname 0.0283 6 C5 5.6995 -4.3983 2.3913 C.2 1 noname 0.0034 7 C6 6.5175 -4.9193 4.6322 C.2 1 noname -0.0247 8 C7 9.2564 -5.8122 -0.4675 C.2 1 noname 0.0090 9 C8 7.2365 -4.8472 -1.4825 C.2 1 noname -0.0199 10 C9 5.3614 -4.0922 -0.0995 C.2 1 noname 0.0292 11 C10 4.4865 -3.9303 2.9403 C.2 1 noname -0.0416 12 C11 5.3045 -4.4612 5.1773 C.2 1 noname -0.0574 13 C12 9.5754 -7.0571 0.1264 C.2 1 noname 0.0535 14 C13 10.2524 -5.1462 -1.2174 C.2 1 noname -0.0202 15 C14 5.9534 -4.2842 -1.3644 C.2 1 noname -0.0078 16 O1 4.1254 -3.5312 0.0375 O.3 1 noname -0.2690 17 C15 4.2924 -3.9682 4.3333 C.2 1 noname -0.0565 18 O2 8.6104 -7.7561 0.8114 O.3 1 noname -0.1934 19 C16 10.8733 -7.6081 0.0015 C.2 1 noname 0.0217 20 C17 11.5393 -5.6921 -1.3504 C.2 1 noname -0.0510 21 C18 3.1064 -3.6651 -0.9564 C.3 1 noname 0.0661 22 C19 8.8383 -8.9600 1.4365 C.2 1 noname -0.0514 23 C20 11.1312 -8.8491 0.6305 C.2 1 noname 0.0918 24 C21 11.8522 -6.9151 -0.7393 C.2 1 noname -0.0101 25 C22 1.7964 -3.0611 -0.4263 C.3 1 noname 0.0225 26 N1 7.7863 -9.5259 2.1145 N.3 1 noname -0.1049 27 C23 10.1222 -9.5199 1.3445 C.2 1 noname 0.0683 28 O3 12.2632 -9.3800 0.5756 O.2 1 noname -0.2932 29 N2 1.5333 -3.4261 0.9846 N.3 1 noname -0.2958 30 C24 6.5043 -8.8819 2.1525 C.3 1 noname 0.0286 31 C25 7.8412 -10.7568 2.8495 C.3 1 noname 0.0286 32 C26 0.3543 -2.7180 1.5266 C.3 1 noname 0.0246 33 C27 1.3993 -4.8790 1.2186 C.3 1 noname 0.0246 34 C28 6.1282 -8.5989 3.6145 C.3 1 noname 0.0599 35 C29 7.4492 -10.4918 4.3125 C.3 1 noname 0.0599 36 C30 -0.9616 -3.2760 0.9537 C.3 1 noname 0.0679 37 C31 0.0903 -5.4289 0.6247 C.3 1 noname 0.0679 38 O4 6.1971 -9.8108 4.3625 O.3 1 noname -0.3786 39 O5 -1.0087 -4.6879 1.1497 O.3 1 noname -0.3727 40 C32 -2.1646 -2.6340 1.6557 C.3 1 noname -0.0374 41 C33 -0.0817 -6.9079 0.9857 C.3 1 noname -0.0374 42 H1 7.2544 -5.2772 5.2393 H 1 noname 0.0637 43 H2 7.6324 -4.9782 -2.4144 H 1 noname 0.0630 44 H3 3.7424 -3.5702 2.3464 H 1 noname 0.0629 45 H4 5.1574 -4.4872 6.1863 H 1 noname 0.0623 46 H5 10.0493 -4.2522 -1.6674 H 1 noname 0.0630 47 H6 5.4544 -4.0092 -2.2094 H 1 noname 0.0650 48 H7 3.4134 -3.6362 4.7313 H 1 noname 0.0622 49 H8 12.2492 -5.1961 -1.8903 H 1 noname 0.0623 50 H9 3.3923 -3.1371 -1.8673 H 1 noname 0.0585 51 H10 2.9473 -4.7191 -1.1883 H 1 noname 0.0585 52 H11 12.7931 -7.3000 -0.8423 H 1 noname 0.0631 53 H12 1.8833 -1.9751 -0.4903 H 1 noname 0.0454 54 H13 0.9773 -3.3791 -1.0703 H 1 noname 0.0454 55 H14 10.3452 -10.4099 1.7865 H 1 noname 0.0702 56 H15 6.4742 -7.9399 1.6026 H 1 noname 0.0459 57 H16 5.7582 -9.5498 1.7196 H 1 noname 0.0459 58 H17 8.8182 -11.2328 2.8436 H 1 noname 0.0459 59 H18 7.1232 -11.4557 2.4166 H 1 noname 0.0459 60 H19 0.3463 -2.8430 2.6106 H 1 noname 0.0457 61 H20 0.4253 -1.6530 1.3057 H 1 noname 0.0457 62 H21 1.3952 -5.0529 2.2966 H 1 noname 0.0457 63 H22 2.2492 -5.4139 0.7977 H 1 noname 0.0457 64 H23 6.8211 -7.8688 4.0335 H 1 noname 0.0580 65 H24 5.1152 -8.1988 3.6606 H 1 noname 0.0580 66 H25 7.3662 -11.4407 4.8426 H 1 noname 0.0580 67 H26 8.2171 -9.8818 4.7896 H 1 noname 0.0580 68 H27 -1.0206 -3.0560 -0.1131 H 1 noname 0.0613 69 H28 0.1102 -5.3329 -0.4611 H 1 noname 0.0613 70 H29 -2.1456 -1.5549 1.5028 H 1 noname 0.0257 71 H30 -3.0866 -3.0399 1.2398 H 1 noname 0.0257 72 H31 -2.1267 -2.8499 2.7237 H 1 noname 0.0257 73 H32 0.7501 -7.4838 0.5808 H 1 noname 0.0257 74 H33 -0.1087 -7.0228 2.0698 H 1 noname 0.0257 75 H34 -1.0157 -7.2778 0.5608 H 1 noname 0.0257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 17 48 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 49 1 36 21 25 1 37 21 50 1 38 21 51 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 52 1 44 25 29 1 45 25 53 1 46 25 54 1 47 26 30 1 48 26 31 1 49 27 55 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 56 1 54 30 57 1 55 31 35 1 56 31 58 1 57 31 59 1 58 32 36 1 59 32 60 1 60 32 61 1 61 33 37 1 62 33 62 1 63 33 63 1 64 34 38 1 65 34 64 1 66 34 65 1 67 35 38 1 68 35 66 1 69 35 67 1 70 36 39 1 71 36 40 1 72 36 68 1 73 37 41 1 74 37 39 1 75 37 69 1 76 40 70 1 77 40 71 1 78 40 72 1 79 41 73 1 80 41 74 1 81 41 75 1 @SUBSTRUCTURE 1 noname 1