@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4041 64 69 1 SMALL USER_CHARGES @ATOM 1 S1 2.2126 0.5307 0.7076 S.3 1 noname -0.0513 2 S2 3.0186 -0.3592 2.3927 S.3 1 noname -0.0513 3 C1 0.5696 0.8867 1.1337 C.2 1 noname -0.0173 4 C2 3.7895 0.9758 3.1858 C.2 1 noname -0.0173 5 N1 -0.4074 -0.0421 1.1888 N.3 1 noname 0.0294 6 C3 0.0545 2.1468 1.4688 C.2 1 noname 0.0406 7 N2 5.0255 1.4089 2.8658 N.3 1 noname 0.0294 8 C4 3.2465 1.7689 4.2049 C.2 1 noname 0.0406 9 C5 -1.5525 0.5708 1.5228 C.2 1 noname 0.0754 10 C6 -0.2745 -1.4361 0.9478 C.3 1 noname -0.0450 11 C7 -1.3055 1.9289 1.6978 C.2 1 noname 0.0085 12 C8 0.7634 3.3609 1.6008 C.2 1 noname 0.1033 13 C9 5.3165 2.4629 3.6449 C.2 1 noname 0.0754 14 C10 5.8615 0.8409 1.8679 C.3 1 noname -0.0450 15 C11 4.2365 2.7129 4.4879 C.2 1 noname 0.0085 16 C12 1.9685 1.6549 4.7959 C.2 1 noname 0.1033 17 N3 -2.7906 0.0489 1.7039 N.2 1 noname -0.2473 18 C13 -2.3626 2.7789 2.0729 C.2 1 noname -0.0194 19 O1 0.1354 4.4009 1.9079 O.2 1 noname -0.2734 20 N4 2.1114 3.3999 1.4219 N.3 1 noname -0.1374 21 N5 6.4325 3.2320 3.6809 N.2 1 noname -0.2473 22 C14 4.3034 3.7860 5.3950 C.2 1 noname -0.0194 23 O2 1.6364 2.4710 5.6860 O.2 1 noname -0.2734 24 N6 1.1134 0.6699 4.4090 N.3 1 noname -0.1374 25 C15 -3.8356 0.8429 2.0640 C.2 1 noname 0.0013 26 C16 -3.6446 2.2259 2.2559 C.2 1 noname -0.0482 27 C17 2.9374 4.4660 1.5979 C.2 1 noname -0.0222 28 C18 6.5304 4.2770 4.5470 C.2 1 noname 0.0013 29 C19 5.4684 4.5771 5.4231 C.2 1 noname -0.0482 30 C20 -0.1566 0.4540 4.8470 C.2 1 noname -0.0222 31 C21 4.0833 4.5351 0.7820 C.2 1 noname -0.0361 32 C22 2.7484 5.4491 2.5950 C.2 1 noname -0.0361 33 C23 -0.6137 -0.8778 4.8531 C.2 1 noname -0.0361 34 C24 -1.0487 1.4851 5.2171 C.2 1 noname -0.0361 35 C25 5.0083 5.5821 0.9361 C.2 1 noname -0.0544 36 C26 3.6733 6.4961 2.7501 C.2 1 noname -0.0544 37 C27 -1.9308 -1.1818 5.2391 C.2 1 noname -0.0544 38 C28 -2.3658 1.1831 5.6031 C.2 1 noname -0.0544 39 C29 4.8033 6.5632 1.9191 C.2 1 noname -0.0620 40 C30 -2.8068 -0.1497 5.6162 C.2 1 noname -0.0620 41 H1 -0.9295 -1.7280 0.1258 H 1 noname 0.0436 42 H2 -0.5615 -1.9871 1.8448 H 1 noname 0.0436 43 H3 0.7514 -1.6981 0.6878 H 1 noname 0.0436 44 H4 5.3664 0.9010 0.8979 H 1 noname 0.0436 45 H5 6.0544 -0.2059 2.1069 H 1 noname 0.0436 46 H6 6.8155 1.3680 1.8089 H 1 noname 0.0436 47 H7 -2.2106 3.7770 2.2179 H 1 noname 0.0630 48 H8 2.5354 2.5840 1.1259 H 1 noname 0.1374 49 H9 3.5254 3.9991 6.0190 H 1 noname 0.0630 50 H10 1.4493 0.0320 3.7660 H 1 noname 0.1374 51 H11 -4.7597 0.4340 2.2000 H 1 noname 0.0839 52 H12 -4.4267 2.8200 2.5310 H 1 noname 0.0639 53 H13 7.3764 4.8470 4.5570 H 1 noname 0.0839 54 H14 5.5414 5.3641 6.0681 H 1 noname 0.0639 55 H15 4.2483 3.8211 0.0720 H 1 noname 0.0639 56 H16 1.9453 5.3991 3.2231 H 1 noname 0.0639 57 H17 0.0122 -1.6338 4.5711 H 1 noname 0.0639 58 H18 -0.7517 2.4601 5.1881 H 1 noname 0.0639 59 H19 5.8333 5.6252 0.3361 H 1 noname 0.0623 60 H20 3.5273 7.2022 3.4731 H 1 noname 0.0623 61 H21 -2.2528 -2.1498 5.2412 H 1 noname 0.0623 62 H22 -3.0058 1.9342 5.8661 H 1 noname 0.0623 63 H23 5.4762 7.3212 2.0332 H 1 noname 0.0622 64 H24 -3.7649 -0.3687 5.8922 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 41 1 19 10 42 1 20 10 43 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 44 1 27 14 45 1 28 14 46 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 18 26 2 34 18 47 1 35 20 27 1 36 20 48 1 37 21 28 2 38 22 29 2 39 22 49 1 40 24 30 1 41 24 50 1 42 25 26 1 43 25 51 1 44 26 52 1 45 27 31 2 46 27 32 1 47 28 29 1 48 28 53 1 49 29 54 1 50 30 33 2 51 30 34 1 52 31 35 1 53 31 55 1 54 32 36 2 55 32 56 1 56 33 37 1 57 33 57 1 58 34 38 2 59 34 58 1 60 35 39 2 61 35 59 1 62 36 39 1 63 36 60 1 64 37 40 2 65 37 61 1 66 38 40 1 67 38 62 1 68 39 63 1 69 40 64 1 @SUBSTRUCTURE 1 noname 1