@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439919 69 75 1 SMALL USER_CHARGES @ATOM 1 S1 7.4804 -5.3135 2.3391 S.3 1 noname -0.2063 2 C1 6.5623 -5.0614 0.8882 C.2 1 noname 0.0405 3 C2 6.0874 -4.8184 3.2362 C.2 1 noname 0.0149 4 C3 7.0603 -5.3083 -0.4107 C.2 1 noname -0.0023 5 C4 5.2613 -4.5744 1.0932 C.2 1 noname 0.0283 6 C5 4.9833 -4.4484 2.4572 C.2 1 noname 0.0034 7 C6 6.0313 -4.7804 4.6392 C.2 1 noname -0.0247 8 C7 8.3582 -5.8423 -0.6146 C.2 1 noname 0.0090 9 C8 6.2172 -5.0223 -1.5076 C.2 1 noname -0.0199 10 C9 4.4212 -4.2953 -0.0087 C.2 1 noname 0.0292 11 C10 3.7933 -4.0303 3.0902 C.2 1 noname -0.0416 12 C11 4.8453 -4.3613 5.2682 C.2 1 noname -0.0574 13 C12 8.7672 -7.0422 0.0163 C.2 1 noname 0.0535 14 C13 9.2682 -5.1823 -1.4696 C.2 1 noname -0.0202 15 C14 4.9182 -4.5222 -1.3086 C.2 1 noname -0.0078 16 O1 3.1702 -3.8003 0.2123 O.3 1 noname -0.2690 17 C15 3.7302 -3.9873 4.4953 C.2 1 noname -0.0565 18 O2 7.8871 -7.7292 0.8174 O.3 1 noname -0.1934 19 C16 10.0691 -7.5582 -0.1845 C.2 1 noname 0.0217 20 C17 10.5601 -5.6942 -1.6775 C.2 1 noname -0.0510 21 C18 2.1052 -3.9232 -0.7336 C.3 1 noname 0.0661 22 C19 8.2070 -8.8871 1.4864 C.2 1 noname -0.0514 23 C20 10.4191 -8.7552 0.4854 C.2 1 noname 0.0918 24 C21 10.9611 -6.8752 -1.0355 C.2 1 noname -0.0101 25 C22 0.8061 -3.4172 -0.0885 C.3 1 noname 0.0225 26 N1 7.2310 -9.4471 2.2745 N.3 1 noname -0.1049 27 C23 9.4970 -9.4121 1.3205 C.2 1 noname 0.0683 28 O3 11.5580 -9.2581 0.3555 O.2 1 noname -0.2932 29 N2 0.6491 -3.8912 1.3054 N.3 1 noname -0.2964 30 C24 5.9440 -8.8260 2.4005 C.3 1 noname 0.0286 31 C25 7.3719 -10.6530 3.0385 C.3 1 noname 0.0286 32 C26 0.5480 -5.3611 1.4375 C.3 1 noname 0.0220 33 C27 -0.4949 -3.2441 1.9805 C.3 1 noname 0.0220 34 C28 5.6829 -8.5080 3.8796 C.3 1 noname 0.0599 35 C29 7.1029 -10.3490 4.5216 C.3 1 noname 0.0599 36 C30 -0.7969 -5.8891 0.9155 C.3 1 noname 0.0595 37 C31 -1.8399 -3.7790 1.4625 C.3 1 noname 0.0595 38 O4 5.8419 -9.6950 4.6546 O.3 1 noname -0.3786 39 O5 -1.8610 -5.2010 1.5696 O.3 1 noname -0.3786 40 H1 6.8423 -5.0533 5.1952 H 1 noname 0.0637 41 H2 6.5402 -5.1893 -2.4626 H 1 noname 0.0630 42 H3 2.9752 -3.7583 2.5483 H 1 noname 0.0629 43 H4 4.7942 -4.3263 6.2863 H 1 noname 0.0623 44 H5 8.9991 -4.3172 -1.9415 H 1 noname 0.0630 45 H6 4.3341 -4.3252 -2.1205 H 1 noname 0.0650 46 H7 2.8712 -3.6852 4.9554 H 1 noname 0.0622 47 H8 11.2081 -5.2032 -2.2935 H 1 noname 0.0623 48 H9 1.9801 -4.9662 -1.0265 H 1 noname 0.0585 49 H10 2.3151 -3.3242 -1.6205 H 1 noname 0.0585 50 H11 11.9040 -7.2351 -1.1934 H 1 noname 0.0631 51 H12 0.8471 -2.3271 -0.0785 H 1 noname 0.0454 52 H13 -0.0388 -3.7251 -0.7025 H 1 noname 0.0454 53 H14 9.7880 -10.2660 1.7925 H 1 noname 0.0702 54 H15 5.1789 -9.5200 2.0496 H 1 noname 0.0459 55 H16 5.8489 -7.9020 1.8296 H 1 noname 0.0459 56 H17 8.3519 -11.1170 2.9575 H 1 noname 0.0459 57 H18 6.6289 -11.3740 2.6926 H 1 noname 0.0459 58 H19 1.3650 -5.8500 0.9076 H 1 noname 0.0454 59 H20 0.6320 -5.6180 2.4945 H 1 noname 0.0454 60 H21 -0.4539 -2.1640 1.8355 H 1 noname 0.0454 61 H22 -0.4289 -3.4480 3.0505 H 1 noname 0.0454 62 H23 4.6679 -8.1270 3.9986 H 1 noname 0.0580 63 H24 6.3909 -7.7510 4.2206 H 1 noname 0.0580 64 H25 7.8928 -9.7050 4.9116 H 1 noname 0.0580 65 H26 7.0888 -11.2800 5.0876 H 1 noname 0.0580 66 H27 -0.8750 -6.9550 1.1286 H 1 noname 0.0579 67 H28 -0.8660 -5.7370 -0.1623 H 1 noname 0.0579 68 H29 -1.9830 -3.4870 0.4226 H 1 noname 0.0579 69 H30 -2.6500 -3.3620 2.0616 H 1 noname 0.0579 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 17 46 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 47 1 36 21 25 1 37 21 48 1 38 21 49 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 50 1 44 25 29 1 45 25 51 1 46 25 52 1 47 26 30 1 48 26 31 1 49 27 53 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 54 1 54 30 55 1 55 31 35 1 56 31 56 1 57 31 57 1 58 32 36 1 59 32 58 1 60 32 59 1 61 33 37 1 62 33 60 1 63 33 61 1 64 34 38 1 65 34 62 1 66 34 63 1 67 35 38 1 68 35 64 1 69 35 65 1 70 36 39 1 71 36 66 1 72 36 67 1 73 37 39 1 74 37 68 1 75 37 69 1 @SUBSTRUCTURE 1 noname 1