@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439899 66 71 1 SMALL USER_CHARGES @ATOM 1 S1 18.2292 -12.5475 0.1784 S.3 1 noname -0.1998 2 C1 16.7031 -11.7485 0.3905 C.2 1 noname 0.0381 3 C2 18.9821 -10.9914 0.2285 C.2 1 noname 0.0198 4 C3 15.4700 -12.4314 0.4856 C.2 1 noname 0.0011 5 C4 16.7740 -10.3464 0.4565 C.2 1 noname 0.0191 6 C5 18.1021 -9.9114 0.3786 C.2 1 noname 0.0013 7 C6 20.3691 -10.7934 0.1356 C.2 1 noname -0.0230 8 C7 15.4079 -13.8475 0.4806 C.2 1 noname 0.0090 9 C8 14.2929 -11.6614 0.6116 C.2 1 noname -0.0248 10 C9 15.5909 -9.5843 0.5996 C.2 1 noname 0.0055 11 C10 18.6190 -8.5992 0.4426 C.2 1 noname -0.0373 12 C11 20.8811 -9.4853 0.1976 C.2 1 noname -0.0523 13 C12 16.1539 -14.6164 1.4067 C.2 1 noname 0.0537 14 C13 14.5778 -14.5204 -0.4443 C.2 1 noname -0.0200 15 C14 14.3529 -10.2583 0.6656 C.2 1 noname -0.0214 16 N1 15.6289 -8.2302 0.6266 N.3 1 noname -0.1317 17 C15 20.0080 -8.3922 0.3507 C.2 1 noname -0.0549 18 O1 16.9359 -13.9864 2.3458 O.3 1 noname -0.1934 19 C16 16.0879 -16.0295 1.3947 C.2 1 noname 0.0217 20 C17 14.5078 -15.9224 -0.4592 C.2 1 noname -0.0510 21 C18 15.1538 -7.4541 1.6307 C.2 1 noname 0.1365 22 C19 17.7119 -14.6523 3.2659 C.2 1 noname -0.0514 23 C20 16.8618 -16.7384 2.3448 C.2 1 noname 0.0918 24 C21 15.2618 -16.6764 0.4537 C.2 1 noname -0.0099 25 O2 14.5877 -7.9331 2.6398 O.2 1 noname -0.2710 26 C22 15.3588 -6.0060 1.5618 C.3 1 noname 0.0703 27 N2 18.4789 -13.8882 4.1119 N.3 1 noname -0.1049 28 C23 17.6708 -16.0553 3.2719 C.2 1 noname 0.0683 29 O3 16.8538 -17.9894 2.3819 O.2 1 noname -0.2932 30 N3 16.2928 -5.6059 2.6229 N.3 1 noname -0.3075 31 C24 19.3528 -14.3992 5.1280 C.3 1 noname 0.0286 32 C25 18.4758 -12.4571 4.0160 C.3 1 noname 0.0286 33 C26 16.4917 -4.1518 2.6149 C.3 1 noname 0.0080 34 C27 20.7839 -13.9122 4.8530 C.3 1 noname 0.0599 35 C28 19.9039 -11.9721 3.7240 C.3 1 noname 0.0599 36 C29 17.4977 -3.7728 3.7070 C.3 1 noname 0.0049 37 O4 20.7908 -12.4921 4.7121 O.3 1 noname -0.3786 38 N4 17.7217 -2.3267 3.6941 N.3 1 noname -0.3292 39 H1 20.9971 -11.5904 0.0276 H 1 noname 0.0637 40 H2 13.3828 -12.1183 0.6816 H 1 noname 0.0630 41 H3 18.0090 -7.7932 0.5627 H 1 noname 0.0629 42 H4 21.8871 -9.3292 0.1307 H 1 noname 0.0623 43 H5 14.0238 -13.9913 -1.1203 H 1 noname 0.0630 44 H6 13.4878 -9.7252 0.7587 H 1 noname 0.0639 45 H7 16.1029 -7.7851 -0.0922 H 1 noname 0.1371 46 H8 20.3850 -7.4441 0.3977 H 1 noname 0.0622 47 H9 13.9087 -16.3954 -1.1362 H 1 noname 0.0623 48 H10 15.2018 -17.6955 0.4308 H 1 noname 0.0631 49 H11 14.3997 -5.5019 1.6929 H 1 noname 0.0525 50 H12 15.7757 -5.7349 0.5908 H 1 noname 0.0525 51 H13 18.2208 -16.5983 3.9340 H 1 noname 0.0702 52 H14 15.8497 -5.8489 3.5120 H 1 noname 0.1227 53 H15 19.3698 -15.4842 5.1931 H 1 noname 0.0459 54 H16 19.0318 -14.0092 6.0951 H 1 noname 0.0459 55 H17 17.8188 -12.0741 3.2340 H 1 noname 0.0459 56 H18 18.1488 -12.0381 4.9681 H 1 noname 0.0459 57 H19 16.8817 -3.8388 1.6449 H 1 noname 0.0441 58 H20 15.5437 -3.6468 2.8050 H 1 noname 0.0441 59 H21 21.1558 -14.3732 3.9370 H 1 noname 0.0580 60 H22 21.4308 -14.1962 5.6841 H 1 noname 0.0580 61 H23 20.2108 -12.3210 2.7370 H 1 noname 0.0580 62 H24 19.9328 -10.8820 3.7430 H 1 noname 0.0580 63 H25 17.1097 -4.0687 4.6821 H 1 noname 0.0438 64 H26 18.4437 -4.2848 3.5261 H 1 noname 0.0438 65 H27 18.4237 -2.1296 4.4102 H 1 noname 0.1184 66 H28 18.1467 -2.1026 2.7931 H 1 noname 0.1184 @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 39 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 40 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 41 1 22 12 17 1 23 12 42 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 43 1 28 15 44 1 29 16 21 1 30 16 45 1 31 17 46 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 47 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 48 1 44 26 30 1 45 26 49 1 46 26 50 1 47 27 31 1 48 27 32 1 49 28 51 1 50 30 33 1 51 30 52 1 52 31 34 1 53 31 53 1 54 31 54 1 55 32 35 1 56 32 55 1 57 32 56 1 58 33 36 1 59 33 57 1 60 33 58 1 61 34 37 1 62 34 59 1 63 34 60 1 64 35 37 1 65 35 61 1 66 35 62 1 67 36 38 1 68 36 63 1 69 36 64 1 70 38 65 1 71 38 66 1 @SUBSTRUCTURE 1 noname 1