@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3248 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 5.9568 -3.5010 0.9619 O.2 1 noname -0.2547 2 C1 6.8128 -4.1020 0.3259 C.2 1 noname 0.1049 3 O2 7.6158 -3.4279 -0.4989 O.3 1 noname -0.1863 4 C2 6.9157 -5.4799 0.4260 C.2 1 noname 0.0414 5 C3 7.3917 -2.0368 -0.7359 C.3 1 noname 0.1649 6 C4 8.1657 -6.1609 0.3990 C.2 1 noname 0.0572 7 C5 5.7277 -6.2379 0.5380 C.2 1 noname -0.0074 8 O3 8.3757 -1.5308 -1.6398 O.3 1 noname -0.1852 9 C6 8.1937 -7.5719 0.4811 C.2 1 noname 0.0519 10 C7 9.3637 -5.4708 0.3241 C.2 1 noname 0.1033 11 C8 5.7676 -7.6379 0.6211 C.2 1 noname -0.0185 12 C9 8.4417 -1.9937 -2.8878 C.2 1 noname 0.1508 13 O4 9.3666 -8.2478 0.4651 O.3 1 noname -0.2772 14 C10 6.9996 -8.3048 0.5901 C.2 1 noname 0.0028 15 O5 9.6187 -4.6748 1.2191 O.2 1 noname -0.2873 16 C11 10.2567 -5.5968 -0.7268 C.2 1 noname 0.0530 17 O6 7.6226 -2.8057 -3.2958 O.2 1 noname -0.2500 18 C12 9.4896 -1.4977 -3.7628 C.3 1 noname 0.0480 19 C13 9.8346 -5.4528 -2.0678 C.2 1 noname 0.0604 20 C14 11.6256 -5.8308 -0.4677 C.2 1 noname 0.0604 21 C15 10.8616 -1.6667 -3.0807 C.3 1 noname -0.0508 22 C16 9.5216 -2.2496 -5.1107 C.3 1 noname -0.0508 23 C17 9.2516 -0.0016 -4.0427 C.3 1 noname -0.0508 24 O7 8.5345 -5.2367 -2.3708 O.3 1 noname -0.2755 25 C18 10.7656 -5.5067 -3.1188 C.2 1 noname 0.0193 26 O8 12.0706 -5.9987 0.7992 O.3 1 noname -0.2755 27 C19 12.5536 -5.8887 -1.5227 C.2 1 noname 0.0193 28 C20 12.1346 -5.7117 -2.8557 C.2 1 noname 0.0281 29 C21 13.0395 -5.7086 -3.8907 C.2 1 noname 0.0954 30 O9 13.9655 -6.5066 -3.9106 O.2 1 noname -0.2571 31 O10 12.9045 -4.7926 -4.8486 O.3 1 noname -0.2025 32 C22 13.7035 -4.8365 -6.0316 C.3 1 noname 0.0970 33 C23 13.2364 -3.7375 -6.9965 C.3 1 noname 0.0550 34 C24 15.1844 -4.5085 -5.7685 C.3 1 noname 0.0239 35 N1 12.3833 -4.1955 -8.0375 N.3 1 noname -0.0732 36 C25 14.5494 -3.1924 -7.5575 C.3 1 noname 0.0138 37 N2 15.4734 -3.2254 -6.4215 N.3 1 noname -0.3123 38 C26 11.1393 -4.6835 -7.8225 C.2 1 noname 0.0096 39 O11 10.7193 -4.7674 -6.6454 O.2 1 noname -0.2963 40 C27 10.3112 -5.0734 -8.8995 C.2 1 noname -0.0244 41 C28 10.8582 -5.3914 -10.1634 C.2 1 noname -0.0079 42 C29 8.9092 -5.1484 -8.7344 C.2 1 noname -0.0079 43 C30 10.0271 -5.7703 -11.2314 C.2 1 noname -0.0175 44 C31 8.0771 -5.5244 -9.8024 C.2 1 noname -0.0175 45 C32 8.6361 -5.8363 -11.0524 C.2 1 noname 0.0141 46 O12 7.8410 -6.1972 -12.0833 O.3 1 noname -0.2838 47 H1 6.3947 -1.8858 -1.1548 H 1 noname 0.0894 48 H2 7.4677 -1.4898 0.2051 H 1 noname 0.0894 49 H3 4.8206 -5.7688 0.5540 H 1 noname 0.0631 50 H4 4.9016 -8.1698 0.7041 H 1 noname 0.0623 51 H5 9.2796 -9.2208 0.5382 H 1 noname 0.2182 52 H6 7.0276 -9.3228 0.6501 H 1 noname 0.0650 53 H7 11.6506 -1.2976 -3.7367 H 1 noname 0.0241 54 H8 10.8885 -1.1046 -2.1457 H 1 noname 0.0241 55 H9 11.0456 -2.7196 -2.8657 H 1 noname 0.0241 56 H10 10.3366 -1.8756 -5.7307 H 1 noname 0.0241 57 H11 9.6706 -3.3136 -4.9327 H 1 noname 0.0241 58 H12 8.5785 -2.1086 -5.6417 H 1 noname 0.0241 59 H13 10.0386 0.3834 -4.6937 H 1 noname 0.0241 60 H14 8.2875 0.1354 -4.5337 H 1 noname 0.0241 61 H15 9.2595 0.5613 -3.1077 H 1 noname 0.0241 62 H16 8.3585 -4.9907 -3.3038 H 1 noname 0.2182 63 H17 10.4435 -5.3817 -4.0787 H 1 noname 0.0658 64 H18 13.0355 -6.1507 0.8803 H 1 noname 0.2182 65 H19 13.5416 -6.0426 -1.3147 H 1 noname 0.0658 66 H20 13.6234 -5.8165 -6.5076 H 1 noname 0.0640 67 H21 12.7444 -2.9414 -6.4325 H 1 noname 0.0510 68 H22 15.8104 -5.2855 -6.2065 H 1 noname 0.0455 69 H23 15.3904 -4.4354 -4.7005 H 1 noname 0.0455 70 H24 12.6973 -4.1234 -8.9515 H 1 noname 0.1318 71 H25 14.9244 -3.8364 -8.3555 H 1 noname 0.0445 72 H26 14.4243 -2.1734 -7.9265 H 1 noname 0.0445 73 H27 15.1473 -2.5034 -5.7755 H 1 noname 0.1223 74 H28 11.8672 -5.3503 -10.3184 H 1 noname 0.0631 75 H29 8.4831 -4.9243 -7.8333 H 1 noname 0.0631 76 H30 10.4351 -5.9983 -12.1384 H 1 noname 0.0650 77 H31 7.0660 -5.5693 -9.6683 H 1 noname 0.0650 78 H32 6.8830 -6.2112 -11.8753 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 47 1 9 5 48 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 49 1 14 8 12 1 15 9 13 1 16 9 14 2 17 10 15 2 18 10 16 1 19 11 14 1 20 11 50 1 21 12 17 2 22 12 18 1 23 13 51 1 24 14 52 1 25 16 19 2 26 16 20 1 27 18 21 1 28 18 22 1 29 18 23 1 30 19 24 1 31 19 25 1 32 20 26 1 33 20 27 2 34 21 53 1 35 21 54 1 36 21 55 1 37 22 56 1 38 22 57 1 39 22 58 1 40 23 59 1 41 23 60 1 42 23 61 1 43 24 62 1 44 25 28 2 45 25 63 1 46 26 64 1 47 27 28 1 48 27 65 1 49 28 29 1 50 29 30 2 51 29 31 1 52 31 32 1 53 32 33 1 54 32 34 1 55 32 66 1 56 33 35 1 57 33 36 1 58 33 67 1 59 34 37 1 60 34 68 1 61 34 69 1 62 35 38 1 63 35 70 1 64 36 37 1 65 36 71 1 66 36 72 1 67 37 73 1 68 38 39 2 69 38 40 1 70 40 41 2 71 40 42 1 72 41 43 1 73 41 74 1 74 42 44 2 75 42 75 1 76 43 45 2 77 43 76 1 78 44 45 1 79 44 77 1 80 45 46 1 81 46 78 1 @SUBSTRUCTURE 1 noname 1