@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444069 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 13.2835 -23.8305 -0.5435 O.3 1 noname -0.3930 2 C1 14.3565 -24.6785 -0.1585 C.3 1 noname 0.0542 3 C2 14.1754 -26.0555 -0.8144 C.3 1 noname -0.0255 4 C3 14.3755 -24.8145 1.3716 C.3 1 noname -0.0255 5 C4 15.2945 -27.0106 -0.3713 C.3 1 noname -0.0349 6 C5 15.4905 -25.7775 1.8106 C.3 1 noname -0.0349 7 C6 15.2934 -27.1595 1.1637 C.3 1 noname 0.0129 8 N1 16.3364 -28.0175 1.6148 N.3 1 noname -0.0977 9 C7 16.3524 -29.3626 1.4298 C.2 1 noname 0.0572 10 N2 15.3073 -29.8806 0.7438 N.2 1 noname -0.2437 11 C8 17.3744 -30.2156 1.9259 C.2 1 noname -0.0152 12 C9 15.1652 -31.1966 0.4948 C.2 1 noname 0.0849 13 C10 18.5114 -29.7445 2.6640 C.2 1 noname 0.0195 14 C11 17.1853 -31.5896 1.6399 C.2 1 noname 0.0280 15 N3 16.1122 -32.0396 0.9499 N.2 1 noname -0.2670 16 N4 14.1111 -31.6716 -0.1991 N.3 1 noname -0.0692 17 N5 18.6474 -28.4154 2.9231 N.2 1 noname -0.2398 18 C12 19.5345 -30.5875 3.1621 C.2 1 noname -0.0118 19 C13 13.0990 -30.8375 -0.7521 C.3 1 noname 0.0029 20 C14 19.6694 -27.8513 3.6102 C.2 1 noname 0.0092 21 C15 20.6135 -30.0454 3.8802 C.2 1 noname -0.0288 22 C16 12.2299 -30.1714 0.3299 C.3 1 noname -0.0404 23 C17 20.6964 -28.6623 4.1162 C.2 1 noname -0.0158 24 C18 11.1828 -29.2533 -0.3180 C.3 1 noname -0.0549 25 C19 21.8134 -28.0753 4.8753 C.3 1 noname 0.0224 26 C20 10.3447 -28.5522 0.7580 C.3 1 noname -0.0653 27 N6 22.5605 -27.1411 4.0213 N.3 1 noname -0.3098 28 C21 23.6795 -26.5740 4.7794 C.3 1 noname 0.0072 29 C22 24.9675 -27.3710 4.9895 C.3 1 noname -0.0363 30 C23 24.9575 -26.1660 4.0454 C.3 1 noname -0.0363 31 H1 13.3334 -22.9234 -0.1765 H 1 noname 0.2104 32 H2 15.2965 -24.2374 -0.4944 H 1 noname 0.0600 33 H3 14.2054 -25.9445 -1.8985 H 1 noname 0.0293 34 H4 13.2093 -26.4726 -0.5264 H 1 noname 0.0293 35 H5 14.5484 -23.8364 1.8207 H 1 noname 0.0293 36 H6 13.4123 -25.1975 1.7146 H 1 noname 0.0293 37 H7 16.2575 -26.6175 -0.6993 H 1 noname 0.0283 38 H8 15.1294 -27.9776 -0.8443 H 1 noname 0.0283 39 H9 16.4575 -25.3684 1.5157 H 1 noname 0.0283 40 H10 15.4644 -25.8785 2.8958 H 1 noname 0.0283 41 H11 14.3283 -27.5555 1.4898 H 1 noname 0.0468 42 H12 17.0564 -27.6144 2.1198 H 1 noname 0.1299 43 H13 17.8583 -32.2876 1.9510 H 1 noname 0.0848 44 H14 14.0641 -32.6257 -0.3601 H 1 noname 0.1312 45 H15 19.5154 -31.5955 3.0161 H 1 noname 0.0645 46 H16 12.4559 -31.4545 -1.3801 H 1 noname 0.0433 47 H17 13.5590 -30.0684 -1.3771 H 1 noname 0.0433 48 H18 19.6894 -26.8412 3.7572 H 1 noname 0.0842 49 H19 21.3425 -30.6664 4.2333 H 1 noname 0.0627 50 H20 12.8529 -29.5743 0.9950 H 1 noname 0.0279 51 H21 11.7258 -30.9434 0.9130 H 1 noname 0.0279 52 H22 10.5257 -29.8433 -0.9580 H 1 noname 0.0264 53 H23 11.6878 -28.4982 -0.9220 H 1 noname 0.0264 54 H24 21.4144 -27.5422 5.7404 H 1 noname 0.0479 55 H25 22.4894 -28.8563 5.2284 H 1 noname 0.0479 56 H26 9.6026 -27.9132 0.2791 H 1 noname 0.0230 57 H27 9.8366 -29.2962 1.3721 H 1 noname 0.0230 58 H28 10.9917 -27.9411 1.3881 H 1 noname 0.0230 59 H29 22.9644 -27.6931 3.2623 H 1 noname 0.1228 60 H30 23.2994 -25.9339 5.5765 H 1 noname 0.0464 61 H31 25.4915 -27.3140 5.9436 H 1 noname 0.0283 62 H32 25.0575 -28.3801 4.5855 H 1 noname 0.0283 63 H33 25.0435 -26.3150 2.9694 H 1 noname 0.0283 64 H34 25.4775 -25.2499 4.3275 H 1 noname 0.0283 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 4 1 5 2 32 1 6 3 5 1 7 3 33 1 8 3 34 1 9 4 6 1 10 4 35 1 11 4 36 1 12 5 7 1 13 5 37 1 14 5 38 1 15 6 7 1 16 6 39 1 17 6 40 1 18 7 8 1 19 7 41 1 20 8 9 1 21 8 42 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 43 1 33 16 19 1 34 16 44 1 35 17 20 1 36 18 21 2 37 18 45 1 38 19 22 1 39 19 46 1 40 19 47 1 41 20 23 2 42 20 48 1 43 21 23 1 44 21 49 1 45 22 24 1 46 22 50 1 47 22 51 1 48 23 25 1 49 24 26 1 50 24 52 1 51 24 53 1 52 25 27 1 53 25 54 1 54 25 55 1 55 26 56 1 56 26 57 1 57 26 58 1 58 27 28 1 59 27 59 1 60 28 29 1 61 28 30 1 62 28 60 1 63 29 30 1 64 29 61 1 65 29 62 1 66 30 63 1 67 30 64 1 @SUBSTRUCTURE 1 noname 1