@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4037 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.3146 0.0000 1.5129 S.3 1 noname -0.0515 2 S2 2.5095 -1.7819 0.4799 S.3 1 noname -0.0515 3 C1 0.6485 0.3890 1.2320 C.2 1 noname -0.0208 4 C2 3.0175 -1.1919 -1.0690 C.2 1 noname -0.0208 5 N1 -0.3795 -0.3638 1.6771 N.3 1 noname 0.0000 6 C3 0.1754 1.4791 0.4990 C.2 1 noname 0.0302 7 N2 4.2805 -0.7978 -1.3219 N.3 1 noname 0.0000 8 C4 2.2094 -1.0178 -2.1939 C.2 1 noname 0.0302 9 C5 -1.5416 0.1951 1.2641 C.2 1 noname -0.0634 10 C6 -0.2056 -1.5368 2.4671 C.3 1 noname -0.0530 11 C7 -1.2136 1.3422 0.5251 C.2 1 noname -0.0052 12 C8 0.9424 2.4882 -0.1338 C.2 1 noname 0.1008 13 C9 4.3484 -0.3527 -2.6009 C.2 1 noname -0.0634 14 C10 5.2895 -0.8827 -0.3168 C.3 1 noname -0.0530 15 C11 3.0654 -0.4758 -3.1549 C.2 1 noname -0.0052 16 C12 0.8333 -1.3198 -2.3188 C.2 1 noname 0.1008 17 C13 -2.9027 -0.1697 1.4482 C.2 1 noname -0.0370 18 C14 -2.2126 2.1493 -0.0508 C.2 1 noname -0.0378 19 O1 0.3543 3.3813 -0.7858 O.2 1 noname -0.2737 20 N3 2.3023 2.4903 -0.0537 N.3 1 noname -0.1376 21 C15 5.4124 0.1783 -3.3748 C.2 1 noname -0.0370 22 C16 2.8033 -0.0797 -4.4789 C.2 1 noname -0.0378 23 O2 0.2523 -1.0927 -3.4048 O.2 1 noname -0.2737 24 N4 0.1432 -1.8827 -1.2888 N.3 1 noname -0.1376 25 C17 -3.8958 0.6502 0.8692 C.2 1 noname -0.0526 26 C18 -3.3908 -1.3447 2.1953 C.3 1 noname 0.0072 27 C19 -3.5587 1.7943 0.1262 C.2 1 noname -0.0536 28 C20 3.1633 3.3953 -0.5957 C.2 1 noname -0.0222 29 C21 5.1394 0.5724 -4.7038 C.2 1 noname -0.0526 30 C22 6.7854 0.3413 -2.8678 C.3 1 noname 0.0072 31 C23 3.8503 0.4473 -5.2508 C.2 1 noname -0.0536 32 C24 -1.1647 -2.2537 -1.2977 C.2 1 noname -0.0222 33 C25 4.4293 2.9224 -0.9906 C.2 1 noname -0.0361 34 C26 2.8813 4.7734 -0.7287 C.2 1 noname -0.0361 35 C27 -1.5048 -3.4616 -0.6586 C.2 1 noname -0.0361 36 C28 -2.1888 -1.4696 -1.8717 C.2 1 noname -0.0361 37 C29 5.3833 3.7945 -1.5426 C.2 1 noname -0.0544 38 C30 3.8343 5.6485 -1.2776 C.2 1 noname -0.0544 39 C31 -2.8419 -3.8946 -0.6146 C.2 1 noname -0.0544 40 C32 -3.5259 -1.9016 -1.8276 C.2 1 noname -0.0544 41 C33 5.0842 5.1586 -1.6895 C.2 1 noname -0.0620 42 C34 -3.8520 -3.1165 -1.2035 C.2 1 noname -0.0620 43 H1 -0.6097 -2.4008 1.9392 H 1 noname 0.0436 44 H2 -0.7177 -1.4138 3.4222 H 1 noname 0.0436 45 H3 0.8453 -1.7328 2.6782 H 1 noname 0.0436 46 H4 5.3824 -1.9187 0.0152 H 1 noname 0.0436 47 H5 5.0054 -0.2637 0.5362 H 1 noname 0.0436 48 H6 6.2624 -0.5547 -0.6577 H 1 noname 0.0436 49 H7 -1.9777 2.9823 -0.5897 H 1 noname 0.0629 50 H8 2.7093 1.7473 0.4102 H 1 noname 0.1374 51 H9 1.8713 -0.1646 -4.8838 H 1 noname 0.0629 52 H10 0.6412 -2.0917 -0.4877 H 1 noname 0.1374 53 H11 -4.8819 0.4093 0.9843 H 1 noname 0.0626 54 H12 -2.5958 -1.9707 2.5753 H 1 noname 0.0280 55 H13 -3.9948 -1.0087 3.0393 H 1 noname 0.0280 56 H14 -4.0139 -1.9557 1.5403 H 1 noname 0.0280 57 H15 -4.2938 2.3694 -0.2856 H 1 noname 0.0622 58 H16 5.8853 0.9574 -5.2847 H 1 noname 0.0626 59 H17 7.4433 0.7714 -3.6257 H 1 noname 0.0280 60 H18 6.7833 1.0104 -2.0067 H 1 noname 0.0280 61 H19 7.1883 -0.6305 -2.5827 H 1 noname 0.0280 62 H20 3.6752 0.7413 -6.2128 H 1 noname 0.0622 63 H21 4.6622 1.9354 -0.8786 H 1 noname 0.0639 64 H22 1.9842 5.1495 -0.4216 H 1 noname 0.0639 65 H23 -0.7778 -4.0326 -0.2255 H 1 noname 0.0639 66 H24 -1.9659 -0.5775 -2.3147 H 1 noname 0.0639 67 H25 6.2932 3.4365 -1.8345 H 1 noname 0.0623 68 H26 3.6192 6.6415 -1.3736 H 1 noname 0.0623 69 H27 -3.0780 -4.7746 -0.1545 H 1 noname 0.0623 70 H28 -4.2610 -1.3285 -2.2456 H 1 noname 0.0623 71 H29 5.7762 5.7936 -2.0885 H 1 noname 0.0622 72 H30 -4.8220 -3.4314 -1.1734 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 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 26 1 34 18 27 2 35 18 49 1 36 20 28 1 37 20 50 1 38 21 29 2 39 21 30 1 40 22 31 2 41 22 51 1 42 24 32 1 43 24 52 1 44 25 27 1 45 25 53 1 46 26 54 1 47 26 55 1 48 26 56 1 49 27 57 1 50 28 33 2 51 28 34 1 52 29 31 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 32 35 2 59 32 36 1 60 33 37 1 61 33 63 1 62 34 38 2 63 34 64 1 64 35 39 1 65 35 65 1 66 36 40 2 67 36 66 1 68 37 41 2 69 37 67 1 70 38 41 1 71 38 68 1 72 39 42 2 73 39 69 1 74 40 42 1 75 40 70 1 76 41 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1