@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439527 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 31.8232 -15.2479 -3.3354 O.2 1 noname -0.2747 2 C1 32.1302 -15.4408 -2.1394 C.2 1 noname 0.0382 3 N1 31.3732 -15.0328 -1.0873 N.3 1 noname -0.1345 4 N2 33.2881 -16.0948 -1.9213 N.3 1 noname -0.0587 5 C2 30.1892 -14.3558 -1.0833 C.2 1 noname -0.0056 6 C3 33.7871 -16.3907 -0.6263 C.3 1 noname 0.0011 7 C4 29.6511 -14.0707 0.1866 C.2 1 noname -0.0226 8 C5 29.4771 -13.9237 -2.2232 C.2 1 noname -0.0226 9 C6 35.1181 -17.1407 -0.7472 C.3 1 noname -0.0521 10 C7 28.4411 -13.3697 0.3187 C.2 1 noname -0.0141 11 C8 28.2661 -13.2237 -2.0912 C.2 1 noname -0.0141 12 C9 27.7281 -12.9317 -0.8182 C.2 1 noname -0.0188 13 C10 26.5110 -12.2177 -0.6871 C.2 1 noname 0.0479 14 N3 25.8270 -11.7916 -1.7831 N.2 1 noname -0.2365 15 N4 25.9990 -11.9176 0.5348 N.2 1 noname -0.2180 16 C11 24.6610 -11.0886 -1.7560 C.2 1 noname 0.0470 17 C12 24.8270 -11.2566 0.6358 C.2 1 noname 0.0934 18 N5 24.2019 -10.6086 -2.9570 N.3 1 noname -0.0845 19 C13 24.1010 -10.8545 -0.4800 C.2 1 noname 0.0267 20 N6 24.1659 -10.9325 1.7518 N.2 1 noname -0.1904 21 C14 24.5519 -11.2575 -4.1929 C.3 1 noname 0.0366 22 C15 23.5109 -9.3565 -3.0769 C.3 1 noname 0.0285 23 N7 22.9339 -10.3645 -0.0120 N.3 1 noname -0.0145 24 C16 23.0159 -10.3785 1.3339 C.2 1 noname -0.0252 25 C17 25.3348 -10.2835 -5.0899 C.3 1 noname 0.0625 26 C18 23.2859 -11.7464 -4.9169 C.3 1 noname -0.0469 27 C19 24.2859 -8.4125 -4.0109 C.3 1 noname 0.0599 28 C20 21.7349 -10.0455 -0.7089 C.3 1 noname -0.0556 29 O2 24.5978 -9.0724 -5.2348 O.3 1 noname -0.3783 30 H1 31.7311 -15.2528 -0.2143 H 1 noname 0.1384 31 H2 33.8051 -16.3727 -2.6932 H 1 noname 0.1323 32 H3 33.9501 -15.4657 -0.0693 H 1 noname 0.0430 33 H4 33.0751 -17.0177 -0.0862 H 1 noname 0.0430 34 H5 30.1431 -14.3727 1.0276 H 1 noname 0.0639 35 H6 29.8281 -14.1087 -3.1612 H 1 noname 0.0639 36 H7 35.5000 -17.3626 0.2487 H 1 noname 0.0243 37 H8 34.9680 -18.0736 -1.2912 H 1 noname 0.0243 38 H9 35.8430 -16.5227 -1.2792 H 1 noname 0.0243 39 H10 28.0841 -13.1807 1.2577 H 1 noname 0.0630 40 H11 27.7801 -12.9247 -2.9391 H 1 noname 0.0630 41 H12 25.1778 -12.1374 -4.0329 H 1 noname 0.0492 42 H13 23.4249 -8.8395 -2.1229 H 1 noname 0.0459 43 H14 22.5149 -9.5175 -3.4889 H 1 noname 0.0459 44 H15 22.2729 -10.0675 1.9599 H 1 noname 0.1016 45 H16 26.3018 -10.0704 -4.6328 H 1 noname 0.0582 46 H17 25.4968 -10.7314 -6.0708 H 1 noname 0.0582 47 H18 23.5718 -12.3274 -5.7948 H 1 noname 0.0247 48 H19 22.7038 -12.3784 -4.2458 H 1 noname 0.0247 49 H20 22.6778 -10.9004 -5.2358 H 1 noname 0.0247 50 H21 25.2108 -8.1005 -3.5229 H 1 noname 0.0580 51 H22 23.6808 -7.5305 -4.2209 H 1 noname 0.0580 52 H23 20.8709 -10.4234 -0.1579 H 1 noname 0.0436 53 H24 21.6379 -8.9645 -0.8079 H 1 noname 0.0436 54 H25 21.7219 -10.5124 -1.6919 H 1 noname 0.0436 @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 21 25 1 38 21 26 1 39 21 41 1 40 22 27 1 41 22 42 1 42 22 43 1 43 23 28 1 44 23 24 1 45 24 44 1 46 25 29 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 27 29 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1