@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446109 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 7.3550 3.1348 3.4935 S 1 noname -0.0900 2 O1 7.7059 3.4128 5.0196 O.2 1 noname -0.1941 3 O2 6.3919 4.0638 2.6345 O.2 1 noname -0.1941 4 N1 8.8809 3.1948 2.7905 N.3 1 noname 0.1173 5 C1 6.7899 1.4938 3.4275 C.2 1 noname 0.0181 6 C2 9.0679 2.9109 1.4936 C.2 1 noname 0.0957 7 C3 5.4718 1.2068 3.0316 C.2 1 noname 0.0217 8 C4 7.6518 0.4388 3.7726 C.2 1 noname 0.0217 9 N2 8.1179 2.5539 0.6156 N.2 1 noname -0.1682 10 C5 10.2829 2.9259 0.8326 C.2 1 noname 0.0669 11 C6 5.0248 -0.1250 2.9816 C.2 1 noname -0.0115 12 C7 7.2058 -0.8910 3.7156 C.2 1 noname -0.0115 13 O3 8.6638 2.3470 -0.5553 O.3 1 noname -0.3529 14 C8 9.9958 2.5640 -0.4723 C.2 1 noname 0.0898 15 C9 5.8817 -1.1920 3.3187 C.2 1 noname 0.0086 16 C10 10.9478 2.4360 -1.5763 C.3 1 noname 0.0587 17 N3 5.3387 -2.4400 3.2287 N.3 1 noname -0.1348 18 C11 5.9116 -3.6500 3.4618 C.2 1 noname 0.1312 19 O4 7.1046 -3.7979 3.8078 O.2 1 noname -0.2746 20 C12 5.0856 -4.8570 3.3098 C.3 1 noname 0.0467 21 C13 4.5855 -5.0289 1.9289 C.2 1 noname -0.0617 22 C14 3.2064 -4.9618 1.6529 C.2 1 noname -0.0617 23 C15 5.4794 -5.2809 0.8699 C.2 1 noname -0.0652 24 C16 2.7124 -5.1358 0.3439 C.2 1 noname -0.0623 25 C17 5.0004 -5.4548 -0.4380 C.2 1 noname -0.0667 26 C18 3.6204 -5.3847 -0.7139 C.2 1 noname -0.0639 27 C19 1.2533 -5.0487 0.1470 C.3 1 noname -0.0022 28 C20 3.1513 -5.5767 -2.0989 C.3 1 noname -0.0024 29 H1 9.6399 3.4369 3.3416 H 1 noname 0.1523 30 H2 4.8388 1.9659 2.7806 H 1 noname 0.0639 31 H3 8.6088 0.6419 4.0626 H 1 noname 0.0639 32 H4 11.1968 3.1550 1.2236 H 1 noname 0.0682 33 H5 4.0637 -0.3140 2.6927 H 1 noname 0.0639 34 H6 7.8577 -1.6300 3.9697 H 1 noname 0.0639 35 H7 11.9607 2.6591 -1.2382 H 1 noname 0.0301 36 H8 10.9157 1.4171 -1.9622 H 1 noname 0.0301 37 H9 10.6737 3.1301 -2.3702 H 1 noname 0.0301 38 H10 4.4086 -2.4730 2.9548 H 1 noname 0.1371 39 H11 5.6725 -5.7359 3.5809 H 1 noname 0.0411 40 H12 4.2535 -4.7819 4.0119 H 1 noname 0.0411 41 H13 2.5504 -4.7838 2.4160 H 1 noname 0.0628 42 H14 6.4824 -5.3378 1.0509 H 1 noname 0.0625 43 H15 5.6644 -5.6357 -1.1920 H 1 noname 0.0625 44 H16 0.9682 -5.1997 -0.8939 H 1 noname 0.0280 45 H17 0.7592 -5.8097 0.7520 H 1 noname 0.0280 46 H18 0.9022 -4.0647 0.4600 H 1 noname 0.0280 47 H19 3.9843 -5.7606 -2.7799 H 1 noname 0.0280 48 H20 2.4762 -6.4316 -2.1409 H 1 noname 0.0280 49 H21 2.6222 -4.6836 -2.4329 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 29 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 30 1 13 8 12 2 14 8 31 1 15 9 13 1 16 10 14 2 17 10 32 1 18 11 15 2 19 11 33 1 20 12 15 1 21 12 34 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 35 1 26 16 36 1 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 41 1 39 23 25 2 40 23 42 1 41 24 26 2 42 24 27 1 43 25 26 1 44 25 43 1 45 26 28 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1