@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444519 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 13.9453 -9.6675 2.2116 O.2 1 noname -0.2951 2 C1 14.8892 -10.4915 2.2056 C.2 1 noname 0.0197 3 N1 14.7082 -11.6814 2.8297 N.3 1 noname -0.0749 4 C2 16.1122 -10.1754 1.5637 C.2 1 noname 0.0299 5 C3 13.5152 -12.0494 3.5107 C.3 1 noname 0.0168 6 C4 17.1461 -11.1344 1.4477 C.2 1 noname 0.0405 7 C5 16.3272 -8.8824 1.0317 C.2 1 noname 0.0405 8 C6 13.6101 -13.5354 3.8867 C.3 1 noname -0.0244 9 C7 13.3251 -11.2243 4.7968 C.3 1 noname -0.0244 10 C8 18.3551 -10.7913 0.8248 C.2 1 noname 0.0844 11 C9 17.5481 -8.5693 0.4148 C.2 1 noname 0.0844 12 C10 12.3741 -13.9593 4.6908 C.3 1 noname -0.0003 13 C11 12.1060 -11.7283 5.5818 C.3 1 noname -0.0003 14 O2 19.3550 -11.7183 0.7059 O.3 1 noname -0.1751 15 N2 18.4971 -9.5323 0.3449 N.2 1 noname -0.1730 16 O3 17.7671 -7.3113 -0.0781 O.3 1 noname -0.1751 17 N3 12.2630 -13.1583 5.9278 N.3 1 noname -0.3031 18 C12 20.5420 -11.3652 0.1299 C.2 1 noname 0.0092 19 C13 18.9570 -6.9573 -0.6580 C.2 1 noname 0.0092 20 C14 11.1150 -13.6462 6.7209 C.3 1 noname -0.0006 21 C15 21.4050 -10.4422 0.7499 C.2 1 noname -0.0120 22 C16 20.8839 -11.8912 -1.1279 C.2 1 noname -0.0120 23 C17 19.6340 -5.8312 -0.1610 C.2 1 noname -0.0120 24 C18 19.5240 -7.6812 -1.7270 C.2 1 noname -0.0120 25 C19 11.1119 -13.0622 8.1429 C.3 1 noname -0.0280 26 C20 22.5749 -10.0151 0.1000 C.2 1 noname -0.0241 27 C21 22.0549 -11.4662 -1.7779 C.2 1 noname -0.0241 28 C22 20.8790 -5.4552 -0.6939 C.2 1 noname -0.0241 29 C23 20.7730 -7.3122 -2.2549 C.2 1 noname -0.0241 30 C24 10.0409 -13.7462 9.0020 C.3 1 noname -0.0064 31 C25 22.9089 -10.5121 -1.1799 C.2 1 noname -0.0302 32 C26 21.4719 -6.1971 -1.7409 C.2 1 noname -0.0302 33 N4 10.0529 -13.1721 10.3470 N.3 1 noname -0.3304 34 C27 24.0638 -10.0510 -1.8489 C.2 1 noname -0.0787 35 C28 22.7349 -5.8351 -2.2618 C.2 1 noname -0.0787 36 N5 24.1368 -10.0260 -3.1528 N.2 1 noname -0.2748 37 N6 25.1338 -9.5970 -1.1788 N.3 1 noname -0.1375 38 N7 23.1639 -4.6020 -2.2288 N.2 1 noname -0.2748 39 N8 23.5589 -6.7430 -2.8098 N.3 1 noname -0.1375 40 H1 15.4281 -12.3274 2.8007 H 1 noname 0.1316 41 H2 12.6541 -11.9074 2.8538 H 1 noname 0.0470 42 H3 17.0311 -12.0803 1.8138 H 1 noname 0.0675 43 H4 15.6051 -8.1634 1.0988 H 1 noname 0.0675 44 H5 14.5031 -13.7073 4.4908 H 1 noname 0.0295 45 H6 13.6711 -14.1383 2.9798 H 1 noname 0.0295 46 H7 13.1720 -10.1743 4.5448 H 1 noname 0.0295 47 H8 14.2141 -11.3133 5.4218 H 1 noname 0.0295 48 H9 12.4790 -15.0142 4.9469 H 1 noname 0.0431 49 H10 11.4800 -13.8333 4.0769 H 1 noname 0.0431 50 H11 12.0290 -11.1312 6.4889 H 1 noname 0.0431 51 H12 11.2040 -11.5812 4.9849 H 1 noname 0.0431 52 H13 10.1769 -13.3952 6.2209 H 1 noname 0.0431 53 H14 11.1819 -14.7322 6.8079 H 1 noname 0.0431 54 H15 21.1649 -10.0562 1.6640 H 1 noname 0.0650 55 H16 20.2659 -12.5652 -1.5819 H 1 noname 0.0650 56 H17 19.2280 -5.2922 0.6050 H 1 noname 0.0650 57 H18 19.0360 -8.4912 -2.1089 H 1 noname 0.0650 58 H19 12.0909 -13.2172 8.5970 H 1 noname 0.0292 59 H20 10.8989 -11.9942 8.1050 H 1 noname 0.0292 60 H21 23.1689 -9.3241 0.5590 H 1 noname 0.0631 61 H22 22.2738 -11.8501 -2.6988 H 1 noname 0.0631 62 H23 21.3569 -4.6421 -0.3029 H 1 noname 0.0631 63 H24 21.1679 -7.8641 -3.0179 H 1 noname 0.0631 64 H25 9.0588 -13.5911 8.5540 H 1 noname 0.0426 65 H26 10.2448 -14.8151 9.0640 H 1 noname 0.0426 66 H27 9.3608 -13.6871 10.8961 H 1 noname 0.1184 67 H28 10.9678 -13.3831 10.7521 H 1 noname 0.1184 68 H29 23.4168 -10.3249 -3.6698 H 1 noname 0.1888 69 H30 25.1357 -9.5869 -0.2088 H 1 noname 0.1257 70 H31 25.9097 -9.2819 -1.6688 H 1 noname 0.1257 71 H32 22.6318 -3.9280 -1.8587 H 1 noname 0.1888 72 H33 24.4198 -6.4610 -3.1557 H 1 noname 0.1257 73 H34 23.3028 -7.6770 -2.8517 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 41 1 11 6 10 1 12 6 42 1 13 7 11 2 14 7 43 1 15 8 12 1 16 8 44 1 17 8 45 1 18 9 13 1 19 9 46 1 20 9 47 1 21 10 14 1 22 10 15 2 23 11 16 1 24 11 15 1 25 12 17 1 26 12 48 1 27 12 49 1 28 13 17 1 29 13 50 1 30 13 51 1 31 14 18 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 2 37 19 24 1 38 20 25 1 39 20 52 1 40 20 53 1 41 21 26 1 42 21 54 1 43 22 27 2 44 22 55 1 45 23 28 1 46 23 56 1 47 24 29 2 48 24 57 1 49 25 30 1 50 25 58 1 51 25 59 1 52 26 31 2 53 26 60 1 54 27 31 1 55 27 61 1 56 28 32 2 57 28 62 1 58 29 32 1 59 29 63 1 60 30 33 1 61 30 64 1 62 30 65 1 63 31 34 1 64 32 35 1 65 33 66 1 66 33 67 1 67 34 36 2 68 34 37 1 69 35 38 2 70 35 39 1 71 36 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 39 72 1 76 39 73 1 @SUBSTRUCTURE 1 noname 1