@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4047 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 3.0603 -2.7000 1.0794 S.3 1 noname -0.0678 2 S2 2.6213 -0.7679 1.6854 S.3 1 noname -0.0572 3 C1 3.7203 -2.6349 -0.5224 C.2 1 noname -0.0215 4 C2 0.9743 -0.4869 1.2205 C.2 1 noname -0.0133 5 C3 3.8752 -1.4119 -1.2024 C.2 1 noname -0.0291 6 C4 4.1182 -3.8318 -1.1444 C.2 1 noname -0.0291 7 N1 -0.0447 -1.3388 1.4686 N.3 1 noname -0.0009 8 C5 0.5062 0.6330 0.5206 C.2 1 noname 0.0374 9 C6 4.4322 -1.3869 -2.4923 C.2 1 noname -0.0519 10 C7 4.6792 -3.8078 -2.4333 C.2 1 noname -0.0519 11 C8 -1.1647 -0.8188 0.9376 C.2 1 noname -0.0620 12 C9 0.0232 -2.5657 2.1886 C.3 1 noname -0.0532 13 C10 -0.8617 0.4071 0.3467 C.2 1 noname -0.0030 14 C11 1.2592 1.7391 0.0626 C.2 1 noname 0.1021 15 C12 4.8391 -2.5838 -3.1072 C.2 1 noname -0.0529 16 C13 -2.4767 -1.3257 0.9307 C.2 1 noname -0.0405 17 C14 -1.8697 1.1702 -0.2742 C.2 1 noname -0.0321 18 O1 0.6831 2.6401 -0.5912 O.2 1 noname -0.2736 19 N2 2.5911 1.8451 0.3237 N.3 1 noname -0.1375 20 C15 -3.4908 -0.5657 0.3167 C.2 1 noname -0.0507 21 C16 -3.1877 0.6742 -0.2831 C.2 1 noname -0.0529 22 C17 3.4120 2.8332 -0.1161 C.2 1 noname -0.0222 23 C18 4.3269 3.4012 0.7919 C.2 1 noname -0.0361 24 C19 3.4149 3.2713 -1.4590 C.2 1 noname -0.0361 25 C20 5.2159 4.4063 0.3720 C.2 1 noname -0.0544 26 C21 4.3029 4.2753 -1.8789 C.2 1 noname -0.0544 27 C22 5.2048 4.8433 -0.9629 C.2 1 noname -0.0620 28 H1 3.5862 -0.5389 -0.7633 H 1 noname 0.0634 29 H2 4.0042 -4.7218 -0.6573 H 1 noname 0.0634 30 H3 4.5451 -0.4978 -2.9813 H 1 noname 0.0623 31 H4 4.9711 -4.6777 -2.8782 H 1 noname 0.0623 32 H5 -0.2048 -3.3956 1.5197 H 1 noname 0.0436 33 H6 -0.7048 -2.5527 3.0017 H 1 noname 0.0436 34 H7 1.0111 -2.7187 2.6227 H 1 noname 0.0436 35 H8 5.2501 -2.5647 -4.0411 H 1 noname 0.0622 36 H9 -2.6917 -2.2236 1.3637 H 1 noname 0.0642 37 H10 -1.6618 2.0692 -0.7081 H 1 noname 0.0629 38 H11 2.9870 1.1772 0.9008 H 1 noname 0.1374 39 H12 -4.4488 -0.9146 0.3047 H 1 noname 0.0623 40 H13 -3.9297 1.2173 -0.7250 H 1 noname 0.0622 41 H14 4.3459 3.0893 1.7639 H 1 noname 0.0639 42 H15 2.7709 2.8564 -2.1339 H 1 noname 0.0639 43 H16 5.8718 4.8183 1.0370 H 1 noname 0.0623 44 H17 4.2938 4.5893 -2.8498 H 1 noname 0.0623 45 H18 5.8527 5.5704 -1.2698 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 28 1 10 6 10 2 11 6 29 1 12 7 11 1 13 7 12 1 14 8 13 1 15 8 14 1 16 9 15 2 17 9 30 1 18 10 15 1 19 10 31 1 20 11 16 1 21 11 13 2 22 12 32 1 23 12 33 1 24 12 34 1 25 13 17 1 26 14 18 2 27 14 19 1 28 15 35 1 29 16 20 2 30 16 36 1 31 17 21 2 32 17 37 1 33 19 22 1 34 19 38 1 35 20 21 1 36 20 39 1 37 21 40 1 38 22 23 2 39 22 24 1 40 23 25 1 41 23 41 1 42 24 26 2 43 24 42 1 44 25 27 2 45 25 43 1 46 26 27 1 47 26 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1