@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440174 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 6.7335 -4.8195 1.5441 S.3 1 noname -0.1937 2 C1 6.3584 -6.4705 1.1652 C.2 1 noname 0.0708 3 C2 8.3394 -5.3445 1.9152 C.2 1 noname 0.0488 4 N1 7.3914 -7.3174 1.3183 N.2 1 noname -0.2163 5 C3 5.0763 -6.8814 0.7482 C.2 1 noname -0.0265 6 C4 8.5104 -6.7155 1.7372 C.2 1 noname 0.0340 7 C5 9.3714 -4.4054 2.3733 C.3 1 noname 0.0416 8 C6 4.7732 -8.2464 0.5603 C.2 1 noname 0.0139 9 C7 4.0642 -5.9294 0.5193 C.2 1 noname -0.0261 10 C8 9.7434 -7.4704 1.9873 C.3 1 noname 0.0447 11 C9 10.4614 -4.1794 1.3093 C.3 1 noname -0.0512 12 C10 3.4872 -8.6683 0.1584 C.2 1 noname 0.0363 13 C11 2.7852 -6.3353 0.1103 C.2 1 noname -0.0112 14 S2 10.3573 -8.1434 0.4313 S.3 1 noname -0.0320 15 C12 11.5463 -3.2433 1.8563 C.3 1 noname -0.0650 16 O1 3.1831 -9.9923 -0.0025 O.3 1 noname -0.2622 17 C13 2.4831 -7.6963 -0.0735 C.2 1 noname 0.0402 18 C14 11.8353 -8.9383 0.8663 C.2 1 noname 0.0777 19 C15 4.0931 -11.0532 0.3055 C.3 1 noname 0.0792 20 O2 1.1980 -7.9512 -0.4684 O.3 1 noname -0.2657 21 N2 12.2813 -8.9352 2.1464 N.2 1 noname -0.2615 22 N3 12.5623 -9.5682 -0.0855 N.2 1 noname -0.2615 23 C16 3.4020 -12.4062 0.0856 C.3 1 noname 0.0752 24 C17 0.6930 -9.2502 -0.7844 C.3 1 noname 0.0424 25 C18 13.4352 -9.5492 2.4955 C.2 1 noname 0.0379 26 C19 13.7243 -10.1962 0.2105 C.2 1 noname 0.0379 27 O3 4.2910 -13.4492 0.4606 O.3 1 noname -0.3909 28 C20 3.0040 -12.5922 -1.3843 C.3 1 noname -0.0367 29 N4 13.8292 -9.5171 3.7746 N.3 1 noname -0.1151 30 C21 14.2052 -10.2082 1.5265 C.2 1 noname -0.0235 31 N5 14.4062 -10.8032 -0.7694 N.3 1 noname -0.1151 32 H1 8.8953 -3.4474 2.5863 H 1 noname 0.0325 33 H2 9.8203 -4.7804 3.2933 H 1 noname 0.0325 34 H3 5.4972 -8.9464 0.7254 H 1 noname 0.0658 35 H4 4.2462 -4.9323 0.6453 H 1 noname 0.0630 36 H5 9.5293 -8.2884 2.6754 H 1 noname 0.0451 37 H6 10.5103 -6.8343 2.4293 H 1 noname 0.0451 38 H7 10.9253 -5.1254 1.0293 H 1 noname 0.0267 39 H8 10.0163 -3.7254 0.4223 H 1 noname 0.0267 40 H9 2.0641 -5.6313 -0.0555 H 1 noname 0.0651 41 H10 12.3033 -3.0793 1.0894 H 1 noname 0.0230 42 H11 11.1033 -2.2873 2.1354 H 1 noname 0.0230 43 H12 12.0143 -3.6953 2.7314 H 1 noname 0.0230 44 H13 4.9741 -10.9922 -0.3354 H 1 noname 0.0599 45 H14 4.3990 -10.9872 1.3506 H 1 noname 0.0599 46 H15 2.5090 -12.4582 0.7096 H 1 noname 0.0621 47 H16 -0.3470 -9.1542 -1.0963 H 1 noname 0.0535 48 H17 1.2659 -9.6882 -1.6023 H 1 noname 0.0535 49 H18 0.7379 -9.8992 0.0906 H 1 noname 0.0535 50 H19 3.9210 -14.3511 0.3617 H 1 noname 0.2105 51 H20 2.5409 -13.5712 -1.5153 H 1 noname 0.0257 52 H21 2.2919 -11.8191 -1.6733 H 1 noname 0.0257 53 H22 3.8889 -12.5241 -2.0183 H 1 noname 0.0257 54 H23 13.2871 -9.0551 4.4336 H 1 noname 0.1257 55 H24 14.6532 -9.9531 4.0436 H 1 noname 0.1257 56 H25 15.0781 -10.6761 1.7696 H 1 noname 0.0689 57 H26 14.0601 -10.7901 -1.6754 H 1 noname 0.1257 58 H27 15.2421 -11.2551 -0.5764 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 32 1 13 7 33 1 14 8 12 1 15 8 34 1 16 9 13 2 17 9 35 1 18 10 14 1 19 10 36 1 20 10 37 1 21 11 15 1 22 11 38 1 23 11 39 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 40 1 28 14 18 1 29 15 41 1 30 15 42 1 31 15 43 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 44 1 38 19 45 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 28 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 29 1 49 25 30 2 50 26 31 1 51 26 30 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1