@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443959 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 13.4480 -5.3829 -0.1821 S 1 noname -0.0613 2 O1 13.0559 -3.8668 0.0898 O.2 1 noname -0.1932 3 O2 14.3510 -5.8669 -1.3981 O.2 1 noname -0.1932 4 N1 12.0569 -6.3329 -0.1001 N.3 1 noname 0.0110 5 C1 14.3659 -5.8859 1.2799 C.3 1 noname 0.0604 6 C2 12.0048 -7.6039 -0.7331 C.3 1 noname 0.0294 7 C3 10.9368 -5.9169 0.6679 C.3 1 noname 0.0294 8 C4 11.6628 -8.6799 0.3109 C.3 1 noname 0.0173 9 C5 10.5958 -6.9978 1.7080 C.3 1 noname 0.0173 10 N2 10.5147 -8.2639 1.0520 N.3 1 noname -0.1357 11 C6 9.3606 -8.9788 1.0460 C.2 1 noname -0.0435 12 C7 8.6755 -9.1878 -0.1649 C.2 1 noname -0.0377 13 C8 8.8176 -9.4778 2.2451 C.2 1 noname -0.0764 14 C9 7.4405 -9.8687 -0.1878 C.2 1 noname -0.0008 15 C10 7.5905 -10.1617 2.2331 C.2 1 noname -0.0476 16 O3 6.7204 -10.0627 -1.3348 O.3 1 noname -0.2731 17 C11 6.8944 -10.3457 1.0241 C.2 1 noname -0.0331 18 C12 7.1004 -9.4996 -2.5938 C.3 1 noname 0.0424 19 N3 5.6683 -10.9217 1.0502 N.3 1 noname 0.0326 20 C13 4.5283 -10.2026 0.9242 C.2 1 noname 0.0708 21 N4 4.5592 -8.8535 0.8223 N.2 1 noname -0.2428 22 N5 3.3262 -10.8235 0.8883 N.2 1 noname -0.2663 23 C14 3.4482 -8.0984 0.6713 C.2 1 noname 0.0292 24 C15 2.1731 -10.1265 0.7393 C.2 1 noname 0.0003 25 N6 3.5741 -6.7544 0.5863 N.3 1 noname -0.1043 26 C16 2.1901 -8.7254 0.6183 C.2 1 noname -0.0310 27 C17 4.8301 -6.0883 0.6814 C.3 1 noname 0.0127 28 C18 0.9500 -7.9514 0.4424 C.3 1 noname 0.0131 29 C19 5.6970 -6.3153 -0.5735 C.3 1 noname -0.0373 30 C20 4.5950 -4.5802 0.8674 C.3 1 noname -0.0373 31 C21 7.0490 -5.6012 -0.4215 C.3 1 noname -0.0518 32 C22 5.9390 -3.8481 1.0205 C.3 1 noname -0.0518 33 C23 6.8340 -4.0951 -0.2045 C.3 1 noname -0.0532 34 H1 14.5789 -6.9529 1.2229 H 1 noname 0.0440 35 H2 15.3019 -5.3288 1.3279 H 1 noname 0.0440 36 H3 13.7719 -5.6789 2.1700 H 1 noname 0.0440 37 H4 12.9598 -7.8429 -1.1980 H 1 noname 0.0458 38 H5 11.2308 -7.5878 -1.5010 H 1 noname 0.0458 39 H6 11.1468 -4.9778 1.1780 H 1 noname 0.0458 40 H7 10.0817 -5.7768 0.0039 H 1 noname 0.0458 41 H8 11.5017 -9.6329 -0.1970 H 1 noname 0.0448 42 H9 12.5058 -8.7899 0.9960 H 1 noname 0.0448 43 H10 9.6587 -6.7288 2.2011 H 1 noname 0.0448 44 H11 11.3867 -7.0348 2.4591 H 1 noname 0.0448 45 H12 9.0715 -8.8207 -1.0289 H 1 noname 0.0667 46 H13 9.3056 -9.3287 3.1281 H 1 noname 0.0639 47 H14 7.1904 -10.4977 3.1102 H 1 noname 0.0640 48 H15 6.3533 -9.7696 -3.3398 H 1 noname 0.0535 49 H16 7.1493 -8.4125 -2.5227 H 1 noname 0.0535 50 H17 8.0683 -9.8926 -2.9058 H 1 noname 0.0535 51 H18 5.6033 -11.8827 1.1572 H 1 noname 0.1374 52 H19 1.2860 -10.6305 0.7103 H 1 noname 0.0844 53 H20 2.7690 -6.2203 0.5024 H 1 noname 0.1299 54 H21 5.3660 -6.4573 1.5594 H 1 noname 0.0468 55 H22 0.0789 -8.6073 0.4204 H 1 noname 0.0281 56 H23 0.8389 -7.2463 1.2674 H 1 noname 0.0281 57 H24 0.9979 -7.4003 -0.4965 H 1 noname 0.0281 58 H25 5.8820 -7.3792 -0.7155 H 1 noname 0.0282 59 H26 5.1790 -5.9282 -1.4515 H 1 noname 0.0282 60 H27 4.0610 -4.1812 0.0044 H 1 noname 0.0282 61 H28 3.9970 -4.4152 1.7645 H 1 noname 0.0282 62 H29 7.5850 -6.0202 0.4315 H 1 noname 0.0267 63 H30 7.6420 -5.7552 -1.3225 H 1 noname 0.0267 64 H31 6.4470 -4.2071 1.9175 H 1 noname 0.0267 65 H32 5.7560 -2.7781 1.1225 H 1 noname 0.0267 66 H33 6.3619 -3.6661 -1.0884 H 1 noname 0.0266 67 H34 7.7990 -3.6131 -0.0484 H 1 noname 0.0266 @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 34 1 8 5 35 1 9 5 36 1 10 6 8 1 11 6 37 1 12 6 38 1 13 7 9 1 14 7 39 1 15 7 40 1 16 8 10 1 17 8 41 1 18 8 42 1 19 9 10 1 20 9 43 1 21 9 44 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 45 1 27 13 15 2 28 13 46 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 47 1 33 16 18 1 34 17 19 1 35 18 48 1 36 18 49 1 37 18 50 1 38 19 20 1 39 19 51 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 52 1 48 25 27 1 49 25 53 1 50 26 28 1 51 27 29 1 52 27 30 1 53 27 54 1 54 28 55 1 55 28 56 1 56 28 57 1 57 29 31 1 58 29 58 1 59 29 59 1 60 30 32 1 61 30 60 1 62 30 61 1 63 31 33 1 64 31 62 1 65 31 63 1 66 32 33 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 @SUBSTRUCTURE 1 noname 1