@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444284 74 77 1 SMALL USER_CHARGES @ATOM 1 S1 38.9024 -9.9519 6.6577 S 1 noname -0.1151 2 O1 39.0654 -8.4189 7.0457 O.2 1 noname -0.1974 3 O2 40.0574 -10.7979 5.9647 O.2 1 noname -0.1974 4 N1 38.4444 -10.7359 8.0818 N.3 1 noname 0.0109 5 C1 37.4894 -10.1249 5.6617 C.2 1 noname 0.0183 6 C2 38.8843 -12.0528 8.3838 C.3 1 noname 0.0401 7 C3 37.5303 -10.1188 8.9758 C.3 1 noname 0.0401 8 C4 36.6233 -9.0378 5.4497 C.2 1 noname 0.0207 9 C5 37.1883 -11.3678 5.0798 C.2 1 noname 0.0207 10 C6 37.6583 -12.9598 8.5729 C.3 1 noname 0.0609 11 C7 36.3082 -11.0348 9.1449 C.3 1 noname 0.0609 12 C8 35.4743 -9.1898 4.6568 C.2 1 noname -0.0112 13 C9 36.0362 -11.5198 4.2898 C.2 1 noname -0.0112 14 O3 36.7442 -12.3517 9.4860 O.3 1 noname -0.3785 15 C10 35.1642 -10.4357 4.0618 C.2 1 noname 0.0077 16 N2 34.0801 -10.7067 3.2749 N.3 1 noname -0.1330 17 C11 33.0701 -9.8856 2.8609 C.2 1 noname 0.0958 18 O4 33.0580 -8.6806 3.1999 O.2 1 noname -0.2733 19 C12 32.0220 -10.3876 2.0379 C.2 1 noname 0.0012 20 C13 30.9449 -9.5955 1.5669 C.2 1 noname 0.0797 21 C14 31.9980 -11.7406 1.6380 C.2 1 noname 0.0520 22 N3 29.9819 -10.1455 0.7870 N.2 1 noname -0.2374 23 N4 30.8349 -8.2804 1.8640 N.3 1 noname -0.0950 24 N5 31.0069 -12.2295 0.8580 N.2 1 noname -0.2604 25 C15 29.9958 -11.4465 0.4260 C.2 1 noname 0.0983 26 C16 29.7758 -7.4524 1.4090 C.3 1 noname 0.0044 27 N6 29.0348 -11.9764 -0.3529 N.3 1 noname -0.0670 28 C17 29.9588 -6.0123 1.9191 C.3 1 noname -0.0260 29 C18 27.9467 -11.2164 -0.8528 C.3 1 noname 0.0029 30 C19 29.9427 -5.9603 3.4581 C.3 1 noname -0.0365 31 C20 31.2728 -5.4013 1.4001 C.3 1 noname -0.0365 32 C21 27.0566 -12.1083 -1.7288 C.3 1 noname -0.0404 33 C22 30.1647 -4.5182 3.9372 C.3 1 noname -0.0045 34 C23 31.4447 -3.9792 1.9532 C.3 1 noname -0.0045 35 C24 25.8755 -11.3043 -2.2918 C.3 1 noname -0.0549 36 N7 31.4377 -3.9891 3.4242 N.3 1 noname -0.3166 37 C25 24.9855 -12.1963 -3.1657 C.3 1 noname -0.0653 38 H1 39.4623 -12.0328 9.3089 H 1 noname 0.0469 39 H2 39.5073 -12.4508 7.5839 H 1 noname 0.0469 40 H3 38.0123 -9.9777 9.9439 H 1 noname 0.0469 41 H4 37.2093 -9.1507 8.5919 H 1 noname 0.0469 42 H5 36.8263 -8.1347 5.8778 H 1 noname 0.0639 43 H6 37.8072 -12.1638 5.2368 H 1 noname 0.0639 44 H7 37.1652 -13.1117 7.6109 H 1 noname 0.0580 45 H8 37.9772 -13.9248 8.9659 H 1 noname 0.0580 46 H9 35.7442 -11.0667 8.2109 H 1 noname 0.0580 47 H10 35.6662 -10.6467 9.9359 H 1 noname 0.0580 48 H11 34.8722 -8.3797 4.5278 H 1 noname 0.0639 49 H12 35.8342 -12.4317 3.8788 H 1 noname 0.0639 50 H13 34.0241 -11.6217 2.9649 H 1 noname 0.1374 51 H14 32.7339 -12.3835 1.9300 H 1 noname 0.0849 52 H15 31.5179 -7.8744 2.4190 H 1 noname 0.1296 53 H16 29.7618 -7.4433 0.3180 H 1 noname 0.0435 54 H17 28.8228 -7.8413 1.7721 H 1 noname 0.0435 55 H18 29.0957 -12.9154 -0.5838 H 1 noname 0.1312 56 H19 29.1277 -5.4122 1.5451 H 1 noname 0.0317 57 H20 28.3216 -10.3843 -1.4518 H 1 noname 0.0433 58 H21 27.3576 -10.8233 -0.0218 H 1 noname 0.0433 59 H22 30.7347 -6.5943 3.8592 H 1 noname 0.0283 60 H23 28.9797 -6.3172 3.8242 H 1 noname 0.0283 61 H24 32.1187 -6.0122 1.7211 H 1 noname 0.0283 62 H25 31.2527 -5.3652 0.3111 H 1 noname 0.0283 63 H26 26.6766 -12.9373 -1.1308 H 1 noname 0.0279 64 H27 27.6486 -12.5053 -2.5558 H 1 noname 0.0279 65 H28 29.3406 -3.8871 3.6002 H 1 noname 0.0428 66 H29 30.1926 -4.5072 5.0272 H 1 noname 0.0428 67 H30 32.3977 -3.5781 1.6072 H 1 noname 0.0428 68 H31 30.6407 -3.3411 1.5832 H 1 noname 0.0428 69 H32 26.2525 -10.4772 -2.8937 H 1 noname 0.0264 70 H33 25.2825 -10.9052 -1.4677 H 1 noname 0.0264 71 H34 32.1726 -4.6321 3.7233 H 1 noname 0.1222 72 H35 24.5914 -13.0202 -2.5707 H 1 noname 0.0230 73 H36 25.5664 -12.5962 -3.9967 H 1 noname 0.0230 74 H37 24.1554 -11.6072 -3.5577 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 44 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 15 2 26 12 48 1 27 13 15 1 28 13 49 1 29 15 16 1 30 16 17 1 31 16 50 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 51 1 40 22 25 2 41 23 26 1 42 23 52 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 53 1 47 26 54 1 48 27 29 1 49 27 55 1 50 28 30 1 51 28 31 1 52 28 56 1 53 29 32 1 54 29 57 1 55 29 58 1 56 30 33 1 57 30 59 1 58 30 60 1 59 31 34 1 60 31 61 1 61 31 62 1 62 32 35 1 63 32 63 1 64 32 64 1 65 33 36 1 66 33 65 1 67 33 66 1 68 34 36 1 69 34 67 1 70 34 68 1 71 35 37 1 72 35 69 1 73 35 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 37 74 1 @SUBSTRUCTURE 1 noname 1