@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443187 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 18.5282 -20.6917 2.7598 S.3 1 noname -0.1488 2 C1 17.2361 -19.6936 2.1638 C.2 1 noname 0.1125 3 C2 19.0602 -20.7976 1.1198 C.2 1 noname 0.0466 4 N1 17.2331 -19.4705 0.8378 N.2 1 noname -0.1910 5 N2 16.2680 -19.1545 2.9329 N.3 1 noname -0.0921 6 C3 18.2561 -20.0875 0.2358 C.2 1 noname 0.0359 7 C4 20.1772 -21.5106 0.6588 C.2 1 noname 0.0019 8 C5 16.1590 -19.3035 4.2710 C.2 1 noname 0.1408 9 C6 18.5530 -20.0715 -1.1311 C.2 1 noname -0.0044 10 C7 20.5211 -21.5296 -0.7231 C.2 1 noname -0.0253 11 O1 16.9670 -19.9695 4.9561 O.2 1 noname -0.2727 12 C8 15.0339 -18.6614 4.9501 C.3 1 noname 0.0406 13 C9 19.6740 -20.7855 -1.5951 C.2 1 noname -0.0287 14 C10 21.6661 -22.2656 -1.2151 C.2 1 noname -0.0082 15 C11 14.6988 -17.1823 4.7112 C.3 1 noname -0.0043 16 C12 15.2728 -17.6333 6.0582 C.3 1 noname -0.0339 17 C13 22.4891 -23.0326 -0.3600 C.2 1 noname 0.0401 18 C14 22.0321 -22.2625 -2.6021 C.2 1 noname -0.0379 19 C15 13.3067 -16.7392 4.5652 C.2 1 noname -0.0644 20 C16 23.5971 -23.7456 -0.8610 C.2 1 noname 0.0370 21 C17 23.1412 -22.9836 -3.0591 C.2 1 noname -0.0888 22 C18 12.8046 -15.7001 5.3693 C.2 1 noname -0.0465 23 C19 12.4696 -17.3422 3.6082 C.2 1 noname -0.0465 24 O2 24.3151 -24.4216 -0.0929 O.2 1 noname -0.2950 25 N3 23.8911 -23.7026 -2.1850 N.3 1 noname 0.0036 26 C20 11.4745 -15.2710 5.2214 C.2 1 noname -0.0294 27 C21 11.1395 -16.9121 3.4622 C.2 1 noname -0.0294 28 C22 10.6304 -15.8750 4.2653 C.2 1 noname -0.0002 29 O3 9.3283 -15.5130 4.0624 O.3 1 noname -0.2774 30 C23 8.6892 -14.4849 4.8235 C.3 1 noname 0.0423 31 H1 15.5950 -18.6184 2.4870 H 1 noname 0.1394 32 H2 20.7281 -22.0086 1.3549 H 1 noname 0.0644 33 H3 17.9640 -19.5504 -1.7821 H 1 noname 0.0646 34 H4 14.2528 -19.4064 5.1062 H 1 noname 0.0404 35 H5 19.8500 -20.7494 -2.5961 H 1 noname 0.0629 36 H6 15.3238 -16.5772 4.0532 H 1 noname 0.0360 37 H7 14.6498 -17.6543 6.9523 H 1 noname 0.0281 38 H8 16.2879 -17.3492 6.3373 H 1 noname 0.0281 39 H9 22.3071 -23.0976 0.6390 H 1 noname 0.0681 40 H10 21.5011 -21.7365 -3.2931 H 1 noname 0.0639 41 H11 23.3871 -22.9705 -4.0501 H 1 noname 0.0754 42 H12 13.4056 -15.2540 6.0634 H 1 noname 0.0626 43 H13 12.8256 -18.0952 3.0172 H 1 noname 0.0626 44 H14 24.6561 -24.1995 -2.5119 H 1 noname 0.1368 45 H15 11.1244 -14.5169 5.8124 H 1 noname 0.0650 46 H16 10.5384 -17.3561 2.7673 H 1 noname 0.0650 47 H17 7.6611 -14.3778 4.4775 H 1 noname 0.0535 48 H18 8.6792 -14.7488 5.8826 H 1 noname 0.0535 49 H19 9.2072 -13.5338 4.6865 H 1 noname 0.0535 @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 1 9 5 31 1 10 6 9 1 11 7 10 2 12 7 32 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 33 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 34 1 22 13 35 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 36 1 28 16 37 1 29 16 38 1 30 17 20 1 31 17 39 1 32 18 21 2 33 18 40 1 34 19 22 2 35 19 23 1 36 20 24 2 37 20 25 1 38 21 25 1 39 21 41 1 40 22 26 1 41 22 42 1 42 23 27 2 43 23 43 1 44 25 44 1 45 26 28 2 46 26 45 1 47 27 28 1 48 27 46 1 49 28 29 1 50 29 30 1 51 30 47 1 52 30 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1