@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444214 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 32.5291 -3.8089 -4.7628 O.2 1 noname -0.2614 2 C1 31.7961 -3.1949 -5.5727 C.2 1 noname 0.1352 3 N1 32.2091 -2.4708 -6.6397 N.3 1 noname -0.1600 4 C2 30.4080 -3.1488 -5.5287 C.2 1 noname 0.1156 5 N2 31.1640 -1.9778 -7.2587 N.3 1 noname -0.0121 6 C3 33.5070 -2.2948 -7.0006 C.2 1 noname -0.0127 7 C4 29.5470 -3.7618 -4.6036 C.2 1 noname 0.1269 8 C5 30.0450 -2.3648 -6.6156 C.2 1 noname -0.0158 9 C6 31.1800 -1.1777 -8.4366 C.3 1 noname 0.0074 10 C7 34.1430 -1.0597 -6.7696 C.2 1 noname -0.0294 11 C8 34.2250 -3.3427 -7.6096 C.2 1 noname -0.0294 12 O2 28.3109 -3.6207 -4.7496 O.2 1 noname -0.2689 13 N3 30.0659 -4.5097 -3.5926 N.3 1 noname -0.1364 14 C9 35.4869 -0.8757 -7.1396 C.2 1 noname -0.0517 15 C10 35.5679 -3.1587 -7.9806 C.2 1 noname -0.0517 16 C11 29.3779 -5.1927 -2.6385 C.2 1 noname -0.0260 17 C12 36.1989 -1.9246 -7.7455 C.2 1 noname -0.0605 18 C13 28.1708 -4.7377 -2.0635 C.2 1 noname -0.0231 19 C14 29.9409 -6.3966 -2.1765 C.2 1 noname -0.0231 20 C15 27.5258 -5.4936 -1.0705 C.2 1 noname -0.0129 21 C16 29.2988 -7.1516 -1.1804 C.2 1 noname -0.0129 22 C17 28.0807 -6.7136 -0.6324 C.2 1 noname 0.0055 23 O3 27.4977 -7.4715 0.3425 O.3 1 noname -0.1741 24 C18 26.1997 -7.8875 0.2725 C.2 1 noname 0.0827 25 N4 25.4506 -7.7865 -0.8613 N.2 1 noname -0.2381 26 C19 25.6116 -8.4725 1.4116 C.2 1 noname 0.0632 27 N5 24.2166 -8.2144 -0.8943 N.3 1 noname -0.0580 28 C20 24.2826 -8.9294 1.3626 C.2 1 noname 0.0353 29 C21 23.5925 -8.7804 0.1547 C.2 1 noname 0.0122 30 C22 23.3525 -8.1954 -1.9122 C.2 1 noname -0.0470 31 N6 22.3355 -9.1294 -0.1652 N.2 1 noname -0.1942 32 C23 22.1715 -8.7713 -1.4542 C.2 1 noname 0.0568 33 N7 21.0674 -8.9273 -2.2192 N.3 1 noname -0.1063 34 C24 19.8994 -9.4753 -1.8121 C.2 1 noname 0.1374 35 O4 19.7094 -9.9032 -0.6511 O.2 1 noname -0.2736 36 C25 18.8054 -9.5742 -2.7781 C.3 1 noname 0.0331 37 C26 17.4933 -8.8282 -2.5141 C.3 1 noname -0.0414 38 C27 18.3903 -8.4052 -3.6771 C.3 1 noname -0.0414 39 H1 29.0890 -2.1277 -6.8866 H 1 noname 0.0776 40 H2 30.1679 -0.9147 -8.7506 H 1 noname 0.0413 41 H3 31.7379 -0.2607 -8.2486 H 1 noname 0.0413 42 H4 31.6639 -1.7317 -9.2426 H 1 noname 0.0413 43 H5 33.6299 -0.2947 -6.3305 H 1 noname 0.0639 44 H6 33.7709 -4.2407 -7.7836 H 1 noname 0.0639 45 H7 31.0309 -4.6057 -3.5785 H 1 noname 0.1374 46 H8 35.9449 0.0203 -6.9685 H 1 noname 0.0623 47 H9 36.0849 -3.9196 -8.4205 H 1 noname 0.0623 48 H10 37.1738 -1.7916 -8.0135 H 1 noname 0.0622 49 H11 27.7598 -3.8526 -2.3605 H 1 noname 0.0640 50 H12 30.8228 -6.7326 -2.5684 H 1 noname 0.0640 51 H13 26.6537 -5.1546 -0.6634 H 1 noname 0.0650 52 H14 29.7158 -8.0256 -0.8574 H 1 noname 0.0650 53 H15 26.1516 -8.5674 2.2726 H 1 noname 0.0669 54 H16 23.8376 -9.3554 2.1757 H 1 noname 0.0661 55 H17 23.5275 -7.8293 -2.8482 H 1 noname 0.0848 56 H18 21.1144 -8.6203 -3.1372 H 1 noname 0.1386 57 H19 18.7453 -10.6032 -3.1341 H 1 noname 0.0397 58 H20 17.3883 -8.1751 -1.6470 H 1 noname 0.0274 59 H21 16.5403 -9.3211 -2.7100 H 1 noname 0.0274 60 H22 18.9183 -7.4512 -3.6321 H 1 noname 0.0274 61 H23 18.0753 -8.5942 -4.7030 H 1 noname 0.0274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 8 1 10 6 10 2 11 6 11 1 12 7 12 2 13 7 13 1 14 8 39 1 15 9 40 1 16 9 41 1 17 9 42 1 18 10 14 1 19 10 43 1 20 11 15 2 21 11 44 1 22 13 16 1 23 13 45 1 24 14 17 2 25 14 46 1 26 15 17 1 27 15 47 1 28 16 18 2 29 16 19 1 30 17 48 1 31 18 20 1 32 18 49 1 33 19 21 2 34 19 50 1 35 20 22 2 36 20 51 1 37 21 22 1 38 21 52 1 39 22 23 1 40 23 24 1 41 24 25 2 42 24 26 1 43 25 27 1 44 26 28 2 45 26 53 1 46 27 29 1 47 27 30 1 48 28 29 1 49 28 54 1 50 29 31 2 51 30 32 2 52 30 55 1 53 31 32 1 54 32 33 1 55 33 34 1 56 33 56 1 57 34 35 2 58 34 36 1 59 36 37 1 60 36 38 1 61 36 57 1 62 37 38 1 63 37 58 1 64 37 59 1 65 38 60 1 66 38 61 1 @SUBSTRUCTURE 1 noname 1