@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442760 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3496 -6.5699 -0.1748 O.2 1 noname -0.1450 2 N1 -0.1866 -7.1159 0.8842 N.2 1 noname -0.0181 3 O2 -1.1347 -7.7179 1.3243 O.3 1 noname -0.1450 4 C1 1.0053 -7.0558 1.5523 C.2 1 noname 0.0267 5 C2 1.1803 -7.7158 2.7895 C.2 1 noname 0.0385 6 C3 2.0983 -6.3327 1.0253 C.2 1 noname 0.0385 7 C4 2.4043 -7.6518 3.4766 C.2 1 noname 0.0044 8 C5 3.3234 -6.2687 1.7104 C.2 1 noname 0.0044 9 C6 3.4863 -6.9247 2.9506 C.2 1 noname 0.0364 10 O3 4.6434 -6.9277 3.6867 O.3 1 noname -0.1935 11 C7 5.7444 -6.1756 3.3927 C.2 1 noname 0.0513 12 C8 6.9285 -6.7516 2.8567 C.2 1 noname 0.0198 13 C9 5.6733 -4.7914 3.6448 C.2 1 noname -0.0011 14 C10 8.0135 -5.8885 2.5577 C.2 1 noname 0.0479 15 C11 7.0504 -8.1446 2.6008 C.2 1 noname 0.1207 16 C12 6.7594 -3.9573 3.3468 C.2 1 noname 0.0298 17 O4 9.1755 -6.3555 2.0427 O.3 1 noname -0.2766 18 C13 7.9274 -4.5073 2.8018 C.2 1 noname -0.0039 19 O5 7.9984 -8.7126 1.8138 O.3 1 noname -0.2854 20 C14 6.2793 -9.1986 3.0808 C.2 1 noname 0.0848 21 O6 6.6854 -2.6282 3.5788 O.3 1 noname -0.2815 22 N2 7.8544 -10.0106 1.7778 N.2 1 noname -0.1089 23 C15 6.8073 -10.3616 2.5419 C.2 1 noname 0.1116 24 C16 6.3532 -11.6707 2.7499 C.2 1 noname 0.0565 25 O7 5.3781 -11.8917 3.5050 O.2 1 noname -0.2821 26 N3 6.9732 -12.6917 2.1209 N.3 1 noname -0.0638 27 C17 6.5972 -14.0568 2.2630 C.3 1 noname 0.0168 28 C18 7.3662 -14.9038 1.2350 C.3 1 noname -0.0244 29 C19 6.9042 -14.5988 3.6721 C.3 1 noname -0.0244 30 C20 8.8682 -14.9297 1.5590 C.3 1 noname -0.0006 31 C21 8.4202 -14.6197 3.9242 C.3 1 noname -0.0006 32 N4 9.0902 -15.4667 2.9172 N.3 1 noname -0.3061 33 C22 10.5352 -15.5237 3.1992 C.3 1 noname -0.0133 34 H1 0.4101 -8.2488 3.1966 H 1 noname 0.0648 35 H2 2.0043 -5.8476 0.1323 H 1 noname 0.0648 36 H3 2.5073 -8.1388 4.3677 H 1 noname 0.0651 37 H4 4.0954 -5.7436 1.2995 H 1 noname 0.0651 38 H5 4.8202 -4.3913 4.0389 H 1 noname 0.0678 39 H6 9.8585 -5.6714 1.8778 H 1 noname 0.2182 40 H7 8.7184 -3.9002 2.5838 H 1 noname 0.0677 41 H8 5.4852 -9.1436 3.7179 H 1 noname 0.0676 42 H9 5.8333 -2.3251 3.9569 H 1 noname 0.2181 43 H10 7.7053 -12.4757 1.5230 H 1 noname 0.1317 44 H11 5.5281 -14.1607 2.0630 H 1 noname 0.0470 45 H12 6.9821 -15.9238 1.2540 H 1 noname 0.0295 46 H13 7.2171 -14.4917 0.2349 H 1 noname 0.0295 47 H14 6.5181 -15.6148 3.7552 H 1 noname 0.0295 48 H15 6.4201 -13.9797 4.4282 H 1 noname 0.0295 49 H16 9.3672 -15.5708 0.8310 H 1 noname 0.0431 50 H17 9.2772 -13.9216 1.4801 H 1 noname 0.0431 51 H18 8.8102 -13.6016 3.8852 H 1 noname 0.0431 52 H19 8.5982 -15.0287 4.9193 H 1 noname 0.0431 53 H20 10.9732 -14.5256 3.1513 H 1 noname 0.0394 54 H21 11.0272 -16.1657 2.4672 H 1 noname 0.0394 55 H22 10.6992 -15.9397 4.1933 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 34 1 8 6 8 2 9 6 35 1 10 7 9 2 11 7 36 1 12 8 9 1 13 8 37 1 14 9 10 1 15 10 11 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 15 1 20 13 16 2 21 13 38 1 22 14 17 1 23 14 18 2 24 15 19 1 25 15 20 2 26 16 21 1 27 16 18 1 28 17 39 1 29 18 40 1 30 19 22 1 31 20 23 1 32 20 41 1 33 21 42 1 34 22 23 2 35 23 24 1 36 24 25 2 37 24 26 1 38 26 27 1 39 26 43 1 40 27 28 1 41 27 29 1 42 27 44 1 43 28 30 1 44 28 45 1 45 28 46 1 46 29 31 1 47 29 47 1 48 29 48 1 49 30 32 1 50 30 49 1 51 30 50 1 52 31 32 1 53 31 51 1 54 31 52 1 55 32 33 1 56 33 53 1 57 33 54 1 58 33 55 1 @SUBSTRUCTURE 1 noname 1