@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439526 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 9.5320 -23.5911 -0.9679 O.2 1 noname -0.2747 2 C1 9.5549 -23.3210 -2.1889 C.2 1 noname 0.0382 3 N1 8.7849 -22.3600 -2.7588 N.3 1 noname -0.1344 4 N2 10.3839 -24.0020 -3.0098 N.3 1 noname -0.0587 5 C2 7.8779 -21.5200 -2.1808 C.2 1 noname -0.0038 6 C3 11.2628 -25.0359 -2.5838 C.3 1 noname 0.0011 7 C4 7.2419 -20.6140 -3.0517 C.2 1 noname -0.0223 8 C5 7.5349 -21.4809 -0.8108 C.2 1 noname -0.0223 9 C6 10.9388 -26.3248 -3.3467 C.3 1 noname -0.0521 10 C7 6.2949 -19.6929 -2.5737 C.2 1 noname -0.0124 11 C8 6.5879 -20.5599 -0.3317 C.2 1 noname -0.0124 12 C9 5.9538 -19.6479 -1.2047 C.2 1 noname -0.0185 13 C10 5.0048 -18.7128 -0.7197 C.2 1 noname 0.0676 14 N3 4.3958 -17.8298 -1.5606 N.2 1 noname -0.2573 15 N4 4.6748 -18.6648 0.5972 N.2 1 noname -0.2460 16 C11 3.4698 -16.8968 -1.1996 C.2 1 noname 0.0741 17 C12 3.7717 -17.7608 1.0343 C.2 1 noname 0.1232 18 N5 2.9487 -16.0757 -2.1805 N.3 1 noname -0.0778 19 C13 3.1487 -16.8648 0.1753 C.2 1 noname 0.0079 20 N6 3.3177 -17.5368 2.2753 N.3 1 noname 0.0159 21 C14 1.8917 -15.1197 -1.9675 C.3 1 noname 0.0366 22 C15 3.4536 -16.1317 -3.5284 C.3 1 noname 0.0285 23 N7 2.3247 -16.0977 0.9084 N.2 1 noname -0.2221 24 C16 2.4367 -16.5237 2.1803 C.2 1 noname -0.0435 25 C17 3.6876 -18.2327 3.4613 C.3 1 noname -0.0431 26 C18 0.7667 -15.3387 -2.9974 C.3 1 noname 0.0625 27 C19 2.4266 -13.6807 -2.0574 C.3 1 noname -0.0469 28 C20 2.3066 -16.3716 -4.5184 C.3 1 noname 0.0599 29 C21 5.1596 -17.9817 3.8184 C.3 1 noname -0.0489 30 O2 1.3006 -15.3836 -4.3173 O.3 1 noname -0.3783 31 H1 8.8999 -22.2530 -3.7147 H 1 noname 0.1384 32 H2 10.3848 -23.7700 -3.9498 H 1 noname 0.1323 33 H3 12.2878 -24.7399 -2.8087 H 1 noname 0.0430 34 H4 11.1828 -25.2309 -1.5127 H 1 noname 0.0430 35 H5 7.4688 -20.6189 -4.0467 H 1 noname 0.0639 36 H6 7.9678 -22.1179 -0.1448 H 1 noname 0.0639 37 H7 11.6237 -27.1137 -3.0317 H 1 noname 0.0243 38 H8 9.9148 -26.6328 -3.1317 H 1 noname 0.0243 39 H9 11.0507 -26.1598 -4.4187 H 1 noname 0.0243 40 H10 5.8578 -19.0509 -3.2377 H 1 noname 0.0630 41 H11 6.3668 -20.5599 0.6652 H 1 noname 0.0630 42 H12 1.4206 -15.2246 -0.9965 H 1 noname 0.0492 43 H13 4.1966 -16.9147 -3.6844 H 1 noname 0.0459 44 H14 3.9266 -15.1807 -3.7704 H 1 noname 0.0459 45 H15 1.9227 -16.1267 2.9674 H 1 noname 0.1016 46 H16 3.0706 -17.9037 4.3003 H 1 noname 0.0470 47 H17 3.5306 -19.3026 3.3174 H 1 noname 0.0470 48 H18 0.2636 -16.2826 -2.7824 H 1 noname 0.0582 49 H19 0.0387 -14.5297 -2.9284 H 1 noname 0.0582 50 H20 1.6376 -12.9827 -1.7744 H 1 noname 0.0247 51 H21 3.2676 -13.5617 -1.3744 H 1 noname 0.0247 52 H22 2.7496 -13.4557 -3.0733 H 1 noname 0.0247 53 H23 1.8856 -17.3656 -4.3583 H 1 noname 0.0580 54 H24 2.6836 -16.3026 -5.5383 H 1 noname 0.0580 55 H25 5.3965 -18.4896 4.7534 H 1 noname 0.0246 56 H26 5.8065 -18.3656 3.0295 H 1 noname 0.0246 57 H27 5.3315 -16.9117 3.9394 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 33 1 12 6 34 1 13 7 10 1 14 7 35 1 15 8 11 2 16 8 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 12 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 1 37 20 25 1 38 21 26 1 39 21 27 1 40 21 42 1 41 22 28 1 42 22 43 1 43 22 44 1 44 23 24 2 45 24 45 1 46 25 29 1 47 25 46 1 48 25 47 1 49 26 30 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 28 30 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1