@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444124 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 13.5851 -26.6682 3.1850 O.3 1 noname -0.3548 2 C1 12.5851 -25.8541 2.7491 C.2 1 noname 0.1186 3 C2 14.3871 -25.8981 3.9451 C.2 1 noname 0.0472 4 N1 12.7501 -24.5991 3.2211 N.2 1 noname -0.1895 5 C3 11.5271 -26.2861 1.9131 C.2 1 noname 0.0080 6 C4 13.8641 -24.6131 3.9621 C.2 1 noname 0.0269 7 C5 15.5620 -26.2151 4.6422 C.2 1 noname 0.0052 8 C6 10.4930 -25.4311 1.4722 C.2 1 noname 0.0683 9 C7 11.4820 -27.6301 1.4832 C.2 1 noname 0.0165 10 C8 14.4910 -23.5841 4.6791 C.2 1 noname -0.0027 11 C9 16.2200 -25.1951 5.3642 C.2 1 noname -0.0096 12 N2 9.5150 -25.9131 0.6713 N.2 1 noname -0.2529 13 N3 10.4089 -24.1331 1.8033 N.3 1 noname -0.1095 14 C10 10.4560 -28.1200 0.6442 C.2 1 noname -0.0273 15 C11 15.6739 -23.8870 5.3842 C.2 1 noname -0.0378 16 N4 17.3449 -25.5310 6.0402 N.3 1 noname -0.1406 17 C12 9.4629 -27.1980 0.2523 C.2 1 noname 0.0295 18 C13 10.4280 -29.4739 0.2113 C.2 1 noname 0.0130 19 C14 18.4249 -24.6529 6.3363 C.3 1 noname 0.0057 20 C15 11.3099 -30.5029 0.5303 C.2 1 noname 0.0297 21 C16 9.5129 -30.0899 -0.6376 C.2 1 noname -0.0662 22 C17 18.5329 -24.4809 7.8573 C.3 1 noname -0.0497 23 C18 19.7198 -25.2619 5.7813 C.3 1 noname -0.0497 24 N5 10.9319 -31.6298 -0.0925 N.2 1 noname -0.2932 25 N6 9.8649 -31.3788 -0.7845 N.3 1 noname -0.0213 26 C19 9.1788 -32.3378 -1.5825 C.3 1 noname -0.0220 27 C20 10.1098 -32.8867 -2.6784 C.3 1 noname -0.0199 28 C21 8.6778 -33.5017 -0.7094 C.3 1 noname -0.0199 29 C22 9.3837 -33.9727 -3.4864 C.3 1 noname -0.0030 30 C23 8.0057 -34.5657 -1.5894 C.3 1 noname -0.0030 31 N7 8.9507 -35.0646 -2.6003 N.3 1 noname -0.3165 32 H1 15.9320 -27.1660 4.6202 H 1 noname 0.0667 33 H2 12.2190 -28.2670 1.7892 H 1 noname 0.0638 34 H3 14.1000 -22.6430 4.6922 H 1 noname 0.0646 35 H4 9.6739 -23.5970 1.4693 H 1 noname 0.1258 36 H5 11.0809 -23.7300 2.3763 H 1 noname 0.1258 37 H6 16.1319 -23.1500 5.9202 H 1 noname 0.0640 38 H7 17.4439 -26.4589 6.3073 H 1 noname 0.1284 39 H8 8.6919 -27.4830 -0.3515 H 1 noname 0.0846 40 H9 18.2919 -23.6699 5.8813 H 1 noname 0.0462 41 H10 12.1239 -30.4248 1.1413 H 1 noname 0.0863 42 H11 8.7099 -29.6459 -1.0815 H 1 noname 0.0816 43 H12 19.3698 -23.8239 8.0933 H 1 noname 0.0246 44 H13 17.6128 -24.0379 8.2403 H 1 noname 0.0246 45 H14 18.6898 -25.4498 8.3334 H 1 noname 0.0246 46 H15 20.5598 -24.6029 6.0044 H 1 noname 0.0246 47 H16 19.8978 -26.2378 6.2354 H 1 noname 0.0246 48 H17 19.6348 -25.3778 4.7004 H 1 noname 0.0246 49 H18 8.3148 -31.8768 -2.0664 H 1 noname 0.0527 50 H19 11.0027 -33.3157 -2.2223 H 1 noname 0.0299 51 H20 10.4037 -32.0747 -3.3444 H 1 noname 0.0299 52 H21 9.5187 -33.9537 -0.1804 H 1 noname 0.0299 53 H22 7.9588 -33.1267 0.0195 H 1 noname 0.0299 54 H23 8.5197 -33.5396 -3.9923 H 1 noname 0.0428 55 H24 10.0667 -34.3746 -4.2353 H 1 noname 0.0428 56 H25 7.6877 -35.3986 -0.9613 H 1 noname 0.0428 57 H26 7.1287 -34.1386 -2.0784 H 1 noname 0.0428 58 H27 8.4427 -35.7366 -3.1792 H 1 noname 0.1222 @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 2 12 7 32 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 33 1 17 10 15 2 18 10 34 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 35 1 23 13 36 1 24 14 18 1 25 14 17 1 26 15 37 1 27 16 19 1 28 16 38 1 29 17 39 1 30 18 20 1 31 18 21 2 32 19 22 1 33 19 23 1 34 19 40 1 35 20 24 2 36 20 41 1 37 21 25 1 38 21 42 1 39 22 43 1 40 22 44 1 41 22 45 1 42 23 46 1 43 23 47 1 44 23 48 1 45 24 25 1 46 25 26 1 47 26 27 1 48 26 28 1 49 26 49 1 50 27 29 1 51 27 50 1 52 27 51 1 53 28 30 1 54 28 52 1 55 28 53 1 56 29 31 1 57 29 54 1 58 29 55 1 59 30 31 1 60 30 56 1 61 30 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1