@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3988 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 2.5219 -0.8101 1.7108 S.3 1 noname -0.0620 2 S2 2.3258 -2.7749 2.3288 S.3 1 noname -0.0620 3 C1 0.8639 -0.3481 1.5239 C.2 1 noname -0.0619 4 C2 2.1128 -2.6539 4.0427 C.2 1 noname -0.0619 5 N1 -0.1860 -1.1500 1.7739 N.3 1 noname -0.0420 6 C3 0.4008 0.9018 1.1099 C.2 1 noname 0.0015 7 N2 2.5657 -1.6488 4.8117 N.3 1 noname -0.0420 8 C4 1.4377 -3.5807 4.8388 C.2 1 noname 0.0015 9 C5 -1.3170 -0.4739 1.5370 C.2 1 noname -0.0746 10 C6 -0.9881 0.8119 1.1150 C.2 1 noname -0.0234 11 C7 1.2227 2.0698 0.7550 C.3 1 noname -0.0243 12 C8 2.2256 -1.8928 6.0857 C.2 1 noname -0.0746 13 C9 1.5207 -3.0937 6.1387 C.2 1 noname -0.0234 14 C10 0.7507 -4.7956 4.3689 C.3 1 noname -0.0243 15 C11 -2.6540 -0.8828 1.6570 C.2 1 noname -0.0426 16 C12 -1.9880 1.7429 0.7850 C.2 1 noname -0.0386 17 C13 1.0866 3.1908 1.8010 C.3 1 noname -0.0398 18 C14 2.4745 -1.1437 7.2456 C.2 1 noname -0.0426 19 C15 1.0276 -3.5906 7.3577 C.2 1 noname -0.0386 20 C16 -0.4742 -4.4346 3.5080 C.3 1 noname -0.0398 21 C17 -3.6670 0.0421 1.3322 C.2 1 noname -0.0511 22 C18 -3.3360 1.3440 0.8981 C.2 1 noname -0.0539 23 C19 1.9915 4.3778 1.4300 C.3 1 noname 0.0340 24 C20 1.9895 -1.6337 8.4757 C.2 1 noname -0.0511 25 C21 1.2706 -2.8476 8.5307 C.2 1 noname -0.0539 26 C22 -1.1842 -5.7024 3.0071 C.3 1 noname 0.0340 27 C23 1.8824 5.4268 2.4050 C.2 1 noname 0.1390 28 C24 -2.3351 -5.3564 2.2212 C.2 1 noname 0.1390 29 O1 1.4644 6.5228 2.0650 O.2 1 noname -0.2545 30 O2 2.2534 5.1769 3.6590 O.3 1 noname -0.2096 31 O3 -3.4411 -5.7393 2.5733 O.2 1 noname -0.2545 32 O4 -2.1692 -4.6073 1.1323 O.3 1 noname -0.2096 33 C25 2.1333 6.1999 4.6470 C.3 1 noname 0.0453 34 C26 -3.3022 -4.2603 0.3355 C.3 1 noname 0.0453 35 H1 -0.1321 -2.0679 2.0800 H 1 noname 0.1533 36 H2 3.0626 -0.8768 4.4978 H 1 noname 0.1533 37 H3 0.9157 2.4419 -0.2228 H 1 noname 0.0317 38 H4 2.2716 1.7749 0.6990 H 1 noname 0.0317 39 H5 0.4166 -5.3885 5.2209 H 1 noname 0.0317 40 H6 1.4466 -5.3955 3.7799 H 1 noname 0.0317 41 H7 -2.8871 -1.8257 1.9711 H 1 noname 0.0642 42 H8 -1.7481 2.6829 0.4691 H 1 noname 0.0629 43 H9 1.3796 2.8099 2.7819 H 1 noname 0.0275 44 H10 0.0516 3.5339 1.8470 H 1 noname 0.0275 45 H11 2.9925 -0.2657 7.2017 H 1 noname 0.0642 46 H12 0.5076 -4.4675 7.3968 H 1 noname 0.0629 47 H13 -0.1562 -3.8506 2.6441 H 1 noname 0.0275 48 H14 -1.1742 -3.8436 4.1020 H 1 noname 0.0275 49 H15 -4.6470 -0.2317 1.4112 H 1 noname 0.0623 50 H16 -4.0790 2.0030 0.6641 H 1 noname 0.0622 51 H17 1.6995 4.7559 0.4481 H 1 noname 0.0372 52 H18 3.0284 4.0439 1.3861 H 1 noname 0.0372 53 H19 2.1564 -1.1056 9.3327 H 1 noname 0.0623 54 H20 0.9225 -3.1895 9.4267 H 1 noname 0.0622 55 H21 -0.4972 -6.2813 2.3892 H 1 noname 0.0372 56 H22 -1.4872 -6.3083 3.8621 H 1 noname 0.0372 57 H23 2.4853 5.8160 5.6050 H 1 noname 0.0536 58 H24 2.7383 7.0639 4.3660 H 1 noname 0.0536 59 H25 1.0904 6.5039 4.7460 H 1 noname 0.0536 60 H26 -2.9763 -3.6313 -0.4933 H 1 noname 0.0536 61 H27 -3.7682 -5.1632 -0.0613 H 1 noname 0.0536 62 H28 -4.0292 -3.7113 0.9355 H 1 noname 0.0536 @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 35 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 36 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 37 1 21 11 38 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 39 1 27 14 40 1 28 15 21 2 29 15 41 1 30 16 22 2 31 16 42 1 32 17 23 1 33 17 43 1 34 17 44 1 35 18 24 2 36 18 45 1 37 19 25 2 38 19 46 1 39 20 26 1 40 20 47 1 41 20 48 1 42 21 22 1 43 21 49 1 44 22 50 1 45 23 27 1 46 23 51 1 47 23 52 1 48 24 25 1 49 24 53 1 50 25 54 1 51 26 28 1 52 26 55 1 53 26 56 1 54 27 29 2 55 27 30 1 56 28 31 2 57 28 32 1 58 30 33 1 59 32 34 1 60 33 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1