@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444058 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 34.2346 -3.0307 2.2278 O.3 1 noname -0.3962 2 C1 34.0105 -3.2196 0.8368 C.3 1 noname 0.0432 3 C2 33.6794 -4.6897 0.5528 C.3 1 noname -0.0286 4 C3 32.3683 -5.1037 1.2439 C.3 1 noname -0.0380 5 C4 32.0112 -6.5637 0.9309 C.3 1 noname 0.0015 6 N1 33.0132 -7.4268 1.4480 N.3 1 noname -0.0999 7 C5 32.9882 -8.7748 1.3161 C.2 1 noname 0.0570 8 N2 31.9241 -9.2948 0.6551 N.2 1 noname -0.2440 9 C6 34.0042 -9.6258 1.8291 C.2 1 noname -0.0155 10 C7 31.7680 -10.6189 0.4501 C.2 1 noname 0.0848 11 C8 35.1633 -9.1498 2.5302 C.2 1 noname 0.0186 12 C9 33.7921 -11.0049 1.5912 C.2 1 noname 0.0279 13 N3 32.7081 -11.4599 0.9231 N.2 1 noname -0.2673 14 N4 30.7060 -11.1139 -0.2118 N.3 1 noname -0.0692 15 N5 35.3332 -7.8126 2.7283 N.2 1 noname -0.2427 16 C10 36.1783 -9.9928 3.0463 C.2 1 noname -0.0146 17 C11 29.6788 -10.2908 -0.7418 C.3 1 noname 0.0029 18 C12 36.3823 -7.2406 3.3684 C.2 1 noname 0.0003 19 C13 37.2854 -9.4447 3.7164 C.2 1 noname -0.0379 20 C14 28.6107 -11.1458 -1.4388 C.3 1 noname -0.0404 21 C15 37.3953 -8.0576 3.8825 C.2 1 noname -0.0291 22 C16 29.1897 -11.8688 -2.6658 C.3 1 noname -0.0549 23 C17 28.0996 -12.6828 -3.3758 C.3 1 noname -0.0653 24 H1 34.4525 -2.1095 2.4808 H 1 noname 0.2100 25 H2 34.9105 -2.9406 0.2888 H 1 noname 0.0563 26 H3 33.1834 -2.5865 0.5118 H 1 noname 0.0563 27 H4 34.4985 -5.3137 0.9129 H 1 noname 0.0290 28 H5 33.5764 -4.8277 -0.5241 H 1 noname 0.0290 29 H6 31.5612 -4.4616 0.8919 H 1 noname 0.0280 30 H7 32.4723 -4.9816 2.3230 H 1 noname 0.0280 31 H8 31.9301 -6.6907 -0.1500 H 1 noname 0.0432 32 H9 31.0511 -6.7997 1.3920 H 1 noname 0.0432 33 H10 33.7553 -7.0187 1.9151 H 1 noname 0.1296 34 H11 34.4581 -11.7029 1.9173 H 1 noname 0.0848 35 H12 30.6449 -12.0739 -0.3318 H 1 noname 0.1312 36 H13 36.1333 -11.0058 2.9454 H 1 noname 0.0645 37 H14 29.2068 -9.7307 0.0682 H 1 noname 0.0433 38 H15 30.1009 -9.5857 -1.4608 H 1 noname 0.0433 39 H16 36.4323 -6.2264 3.4725 H 1 noname 0.0839 40 H17 38.0124 -10.0597 4.0835 H 1 noname 0.0623 41 H18 28.2167 -11.8788 -0.7337 H 1 noname 0.0279 42 H19 27.7976 -10.4937 -1.7608 H 1 noname 0.0279 43 H20 38.1963 -7.6525 4.3676 H 1 noname 0.0638 44 H21 29.5957 -11.1337 -3.3618 H 1 noname 0.0264 45 H22 29.9877 -12.5428 -2.3528 H 1 noname 0.0264 46 H23 28.5316 -13.1878 -4.2408 H 1 noname 0.0230 47 H24 27.6895 -13.4258 -2.6927 H 1 noname 0.0230 48 H25 27.3025 -12.0177 -3.7098 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 3 27 1 8 3 28 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 33 1 17 7 8 2 18 7 9 1 19 8 10 1 20 9 11 1 21 9 12 2 22 10 13 2 23 10 14 1 24 11 15 2 25 11 16 1 26 12 13 1 27 12 34 1 28 14 17 1 29 14 35 1 30 15 18 1 31 16 19 2 32 16 36 1 33 17 20 1 34 17 37 1 35 17 38 1 36 18 21 2 37 18 39 1 38 19 21 1 39 19 40 1 40 20 22 1 41 20 41 1 42 20 42 1 43 21 43 1 44 22 23 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1