@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439515 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 29.7289 -23.5555 3.1655 O.2 1 noname -0.2747 2 C1 30.2149 -23.8975 2.0635 C.2 1 noname 0.0382 3 N1 29.6518 -23.5995 0.8656 N.3 1 noname -0.1345 4 N2 31.3649 -24.6025 2.0446 N.3 1 noname -0.0587 5 C2 28.5048 -22.9114 0.5947 C.2 1 noname -0.0058 6 C3 32.0558 -24.9764 3.2257 C.3 1 noname 0.0011 7 C4 28.1877 -22.7613 -0.7682 C.2 1 noname -0.0226 8 C5 27.6287 -22.3504 1.5497 C.2 1 noname -0.0226 9 C6 33.3168 -25.7654 2.8557 C.3 1 noname -0.0521 10 C7 27.0327 -22.0713 -1.1732 C.2 1 noname -0.0144 11 C8 26.4716 -21.6613 1.1467 C.2 1 noname -0.0144 12 C9 26.1546 -21.5082 -0.2211 C.2 1 noname -0.0189 13 C10 24.9886 -20.8121 -0.6271 C.2 1 noname 0.0470 14 N3 24.6815 -20.6681 -1.9460 N.2 1 noname -0.2298 15 N4 24.1315 -20.2841 0.2869 N.2 1 noname -0.2349 16 C11 23.5775 -20.0281 -2.4220 C.2 1 noname 0.0511 17 C12 23.0455 -19.5991 -0.1300 C.2 1 noname 0.0638 18 N5 23.3615 -20.1490 -3.7620 N.3 1 noname -0.0835 19 C13 22.7445 -19.4000 -1.4690 C.2 1 noname 0.0218 20 C14 22.0784 -18.9320 0.5960 C.2 1 noname 0.0635 21 C15 22.1134 -20.1740 -4.4510 C.3 1 noname 0.0419 22 C16 24.4024 -20.4260 -4.6959 C.3 1 noname 0.0314 23 N6 21.7024 -18.5360 -1.4949 N.3 1 noname 0.0131 24 N7 21.2984 -18.2840 -0.2839 N.2 1 noname -0.2730 25 C17 21.8833 -21.6080 -4.9599 C.3 1 noname 0.0632 26 C18 22.4864 -19.4729 -5.7519 C.3 1 noname -0.0071 27 C19 23.5924 -20.4959 -6.0019 C.3 1 noname 0.0724 28 C20 21.1804 -17.7869 -2.5819 C.3 1 noname -0.0290 29 O2 22.8673 -21.7249 -5.9899 O.3 1 noname -0.3750 30 H1 30.1358 -23.9214 0.0906 H 1 noname 0.1384 31 H2 31.7358 -24.8644 1.1886 H 1 noname 0.1323 32 H3 32.3438 -24.0854 3.7857 H 1 noname 0.0430 33 H4 31.4148 -25.6024 3.8487 H 1 noname 0.0430 34 H5 28.8027 -23.1573 -1.4802 H 1 noname 0.0639 35 H6 27.8157 -22.4353 2.5468 H 1 noname 0.0639 36 H7 33.8458 -26.0493 3.7657 H 1 noname 0.0243 37 H8 33.0417 -26.6643 2.3047 H 1 noname 0.0243 38 H9 33.9717 -25.1474 2.2397 H 1 noname 0.0243 39 H10 26.8386 -21.9842 -2.1721 H 1 noname 0.0630 40 H11 25.8616 -21.2693 1.8648 H 1 noname 0.0630 41 H12 22.0094 -18.8870 1.6130 H 1 noname 0.0880 42 H13 21.2433 -19.7900 -3.9319 H 1 noname 0.0496 43 H14 24.9014 -21.3750 -4.4919 H 1 noname 0.0462 44 H15 25.1214 -19.6069 -4.7309 H 1 noname 0.0462 45 H16 22.0473 -22.3419 -4.1699 H 1 noname 0.0583 46 H17 20.8823 -21.7139 -5.3799 H 1 noname 0.0583 47 H18 22.8643 -18.4609 -5.6009 H 1 noname 0.0310 48 H19 21.6943 -19.5139 -6.5019 H 1 noname 0.0310 49 H20 24.1773 -20.3289 -6.9069 H 1 noname 0.0617 50 H21 21.0583 -16.7479 -2.2728 H 1 noname 0.0453 51 H22 21.8563 -17.8009 -3.4359 H 1 noname 0.0453 52 H23 20.2043 -18.1809 -2.8658 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 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 2 37 20 41 1 38 21 25 1 39 21 26 1 40 21 42 1 41 22 27 1 42 22 43 1 43 22 44 1 44 23 28 1 45 23 24 1 46 25 29 1 47 25 45 1 48 25 46 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 29 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1