@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442809 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 12.0728 -14.8187 4.3944 O.2 1 noname -0.2583 2 C1 10.9267 -14.4976 4.1094 C.2 1 noname 0.0879 3 O2 10.1417 -13.9786 5.0545 O.3 1 noname -0.2075 4 C2 10.4487 -14.6206 2.8165 C.2 1 noname 0.0015 5 C3 10.7217 -13.3226 6.1815 C.3 1 noname 0.0589 6 C4 9.2447 -13.9846 2.4395 C.2 1 noname 0.0087 7 C5 11.1557 -15.3526 1.8375 C.2 1 noname -0.0038 8 C6 9.6106 -12.6835 7.0266 C.3 1 noname -0.0053 9 C7 8.7466 -14.0585 1.1186 C.2 1 noname -0.0212 10 C8 10.6786 -15.4335 0.5196 C.2 1 noname -0.0380 11 C9 8.6686 -11.8295 6.1636 C.3 1 noname 0.0485 12 C10 7.5546 -13.3705 0.7626 C.2 1 noname -0.0156 13 C11 9.4876 -14.7834 0.1606 C.2 1 noname -0.0207 14 O3 9.4145 -10.8614 5.4296 O.3 1 noname -0.3844 15 C12 6.4365 -14.0034 0.1537 C.2 1 noname -0.0129 16 C13 7.4885 -11.9824 1.0296 C.2 1 noname 0.0035 17 C14 8.6825 -10.0724 4.4967 C.3 1 noname 0.0356 18 C15 5.3205 -13.2224 -0.2082 C.2 1 noname -0.0322 19 C16 6.3425 -15.4594 -0.1072 C.3 1 noname 0.0185 20 C17 6.3565 -11.2024 0.7007 C.2 1 noname -0.0051 21 C18 5.2765 -11.8483 0.0637 C.2 1 noname -0.0090 22 N1 5.1685 -16.0274 0.5627 N.3 1 noname -0.3264 23 C19 6.3155 -9.8173 1.0148 C.2 1 noname 0.0853 24 O4 7.2344 -9.3313 1.7148 O.2 1 noname -0.2775 25 N2 5.2854 -9.0403 0.5688 N.3 1 noname -0.1369 26 C20 5.0374 -7.7132 0.7749 C.2 1 noname -0.0021 27 C21 5.8303 -6.8262 1.5379 C.2 1 noname -0.0020 28 C22 3.8724 -7.2132 0.1599 C.2 1 noname -0.0020 29 C23 5.4423 -5.4832 1.6660 C.2 1 noname 0.0044 30 C24 3.5243 -5.8632 0.3150 C.2 1 noname 0.0044 31 N3 4.3123 -5.0481 1.0560 N.2 1 noname -0.2556 32 H1 11.2756 -14.0395 6.7885 H 1 noname 0.0574 33 H2 11.4016 -12.5395 5.8386 H 1 noname 0.0574 34 H3 8.7256 -13.4495 3.1386 H 1 noname 0.0637 35 H4 12.0286 -15.8235 2.0806 H 1 noname 0.0631 36 H5 9.0306 -13.4704 7.5096 H 1 noname 0.0314 37 H6 10.0646 -12.0555 7.7946 H 1 noname 0.0314 38 H7 11.2036 -15.9605 -0.1793 H 1 noname 0.0623 39 H8 8.1315 -12.4794 5.4717 H 1 noname 0.0567 40 H9 7.9485 -11.3244 6.8096 H 1 noname 0.0567 41 H10 9.1635 -14.8394 -0.8063 H 1 noname 0.0629 42 H11 8.2895 -11.5244 1.4717 H 1 noname 0.0637 43 H12 9.3654 -9.4003 3.9777 H 1 noname 0.0529 44 H13 8.1964 -10.7203 3.7677 H 1 noname 0.0529 45 H14 7.9274 -9.4834 5.0187 H 1 noname 0.0529 46 H15 4.5155 -13.6654 -0.6552 H 1 noname 0.0626 47 H16 6.2525 -15.6283 -1.1812 H 1 noname 0.0476 48 H17 7.2105 -16.0054 0.2547 H 1 noname 0.0476 49 H18 4.4374 -11.3283 -0.1971 H 1 noname 0.0630 50 H19 5.3234 -15.9233 1.5677 H 1 noname 0.1187 51 H20 5.1684 -17.0303 0.3638 H 1 noname 0.1187 52 H21 4.6284 -9.4982 0.0259 H 1 noname 0.1374 53 H22 6.6803 -7.1351 2.0039 H 1 noname 0.0655 54 H23 3.2773 -7.8262 -0.3989 H 1 noname 0.0655 55 H24 6.0082 -4.8361 2.2150 H 1 noname 0.0839 56 H25 2.6812 -5.4952 -0.1279 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 32 1 9 5 33 1 10 6 9 1 11 6 34 1 12 7 10 2 13 7 35 1 14 8 11 1 15 8 36 1 16 8 37 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 38 1 21 11 14 1 22 11 39 1 23 11 40 1 24 12 15 2 25 12 16 1 26 13 41 1 27 14 17 1 28 15 18 1 29 15 19 1 30 16 20 2 31 16 42 1 32 17 43 1 33 17 44 1 34 17 45 1 35 18 21 2 36 18 46 1 37 19 22 1 38 19 47 1 39 19 48 1 40 20 23 1 41 20 21 1 42 21 49 1 43 22 50 1 44 22 51 1 45 23 24 2 46 23 25 1 47 25 26 1 48 25 52 1 49 26 27 2 50 26 28 1 51 27 29 1 52 27 53 1 53 28 30 2 54 28 54 1 55 29 31 2 56 29 55 1 57 30 31 1 58 30 56 1 @SUBSTRUCTURE 1 noname 1