@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444518 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 15.2351 -6.9776 -0.2643 O.2 1 noname -0.2951 2 C1 14.1190 -7.5455 -0.2233 C.2 1 noname 0.0197 3 N1 13.0150 -6.7835 -0.0312 N.3 1 noname -0.0750 4 C2 14.0240 -8.9485 -0.3962 C.2 1 noname 0.0299 5 C3 13.0480 -5.3734 0.1448 C.3 1 noname 0.0144 6 C4 12.8049 -9.6315 -0.1802 C.2 1 noname 0.0405 7 C5 15.1570 -9.6984 -0.7892 C.2 1 noname 0.0405 8 C6 11.6039 -4.8444 0.0798 C.3 1 noname -0.0358 9 C7 13.6749 -4.9924 1.5008 C.3 1 noname -0.0358 10 C8 12.7358 -11.0224 -0.3602 C.2 1 noname 0.0844 11 C9 15.0569 -11.0874 -0.9611 C.2 1 noname 0.0844 12 C10 11.5759 -3.3213 0.2739 C.3 1 noname -0.0365 13 C11 13.6499 -3.4693 1.6999 C.3 1 noname -0.0365 14 O2 11.5488 -11.6744 -0.1691 O.3 1 noname -0.1751 15 N2 13.8578 -11.6794 -0.7391 N.2 1 noname -0.1730 16 O3 16.1599 -11.8094 -1.3261 O.3 1 noname -0.1751 17 C12 12.2088 -2.9422 1.6219 C.3 1 noname 0.0041 18 C13 11.4377 -13.0294 -0.3301 C.2 1 noname 0.0092 19 C14 16.0999 -13.1614 -1.5261 C.2 1 noname 0.0092 20 N3 12.2108 -1.4862 1.7680 N.3 1 noname -0.3277 21 C15 10.4717 -13.5254 -1.2211 C.2 1 noname -0.0120 22 C16 12.2597 -13.9384 0.3659 C.2 1 noname -0.0120 23 C17 16.9788 -13.9873 -0.8060 C.2 1 noname -0.0120 24 C18 15.1868 -13.7483 -2.4250 C.2 1 noname -0.0120 25 C19 10.3547 -14.9083 -1.4470 C.2 1 noname -0.0241 26 C20 12.1467 -15.3194 0.1369 C.2 1 noname -0.0241 27 C21 16.9198 -15.3843 -0.9490 C.2 1 noname -0.0241 28 C22 15.1238 -15.1453 -2.5640 C.2 1 noname -0.0241 29 C23 11.1976 -15.8253 -0.7789 C.2 1 noname -0.0302 30 C24 15.9837 -15.9843 -1.8229 C.2 1 noname -0.0302 31 C25 11.1006 -17.2143 -1.0229 C.2 1 noname -0.0787 32 C26 15.9037 -17.3912 -1.9489 C.2 1 noname -0.0787 33 N4 10.0065 -17.7622 -1.4819 N.2 1 noname -0.2748 34 N5 12.1316 -18.0442 -0.7989 N.3 1 noname -0.1375 35 N6 16.9077 -18.1712 -1.6509 N.2 1 noname -0.2748 36 N7 14.7846 -17.9982 -2.3759 N.3 1 noname -0.1375 37 H1 12.1500 -7.2194 -0.0382 H 1 noname 0.1316 38 H2 13.6229 -4.9164 -0.6641 H 1 noname 0.0469 39 H3 11.9638 -9.1294 0.1068 H 1 noname 0.0675 40 H4 16.0549 -9.2394 -0.9511 H 1 noname 0.0675 41 H5 11.1748 -5.0853 -0.8930 H 1 noname 0.0283 42 H6 11.0038 -5.3173 0.8589 H 1 noname 0.0283 43 H7 13.1179 -5.4713 2.3079 H 1 noname 0.0283 44 H8 14.7109 -5.3313 1.5389 H 1 noname 0.0283 45 H9 10.5408 -2.9772 0.2519 H 1 noname 0.0283 46 H10 12.1258 -2.8432 -0.5370 H 1 noname 0.0283 47 H11 14.0718 -3.2302 2.6759 H 1 noname 0.0283 48 H12 14.2558 -2.9963 0.9249 H 1 noname 0.0283 49 H13 11.6218 -3.3772 2.4320 H 1 noname 0.0462 50 H14 12.6728 -1.2771 2.6560 H 1 noname 0.1186 51 H15 12.8077 -1.1131 1.0280 H 1 noname 0.1186 52 H16 9.8636 -12.8773 -1.7230 H 1 noname 0.0650 53 H17 12.9547 -13.5923 1.0279 H 1 noname 0.0650 54 H18 17.6508 -13.5733 -0.1599 H 1 noname 0.0650 55 H19 14.5537 -13.1593 -2.9650 H 1 noname 0.0650 56 H20 9.6556 -15.2393 -2.1130 H 1 noname 0.0631 57 H21 12.7656 -15.9533 0.6460 H 1 noname 0.0631 58 H22 17.5588 -15.9623 -0.4009 H 1 noname 0.0631 59 H23 14.4417 -15.5422 -3.2120 H 1 noname 0.0631 60 H24 9.2525 -17.2362 -1.6548 H 1 noname 0.1888 61 H25 12.9755 -17.7002 -0.4658 H 1 noname 0.1257 62 H26 12.0305 -18.9922 -0.9738 H 1 noname 0.1257 63 H27 17.7146 -17.8072 -1.3488 H 1 noname 0.1888 64 H28 14.7636 -18.9651 -2.4528 H 1 noname 0.1257 65 H29 14.0006 -17.4761 -2.6068 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 38 1 11 6 10 1 12 6 39 1 13 7 11 2 14 7 40 1 15 8 12 1 16 8 41 1 17 8 42 1 18 9 13 1 19 9 43 1 20 9 44 1 21 10 14 1 22 10 15 2 23 11 16 1 24 11 15 1 25 12 17 1 26 12 45 1 27 12 46 1 28 13 17 1 29 13 47 1 30 13 48 1 31 14 18 1 32 16 19 1 33 17 20 1 34 17 49 1 35 18 21 2 36 18 22 1 37 19 23 2 38 19 24 1 39 20 50 1 40 20 51 1 41 21 25 1 42 21 52 1 43 22 26 2 44 22 53 1 45 23 27 1 46 23 54 1 47 24 28 2 48 24 55 1 49 25 29 2 50 25 56 1 51 26 29 1 52 26 57 1 53 27 30 2 54 27 58 1 55 28 30 1 56 28 59 1 57 29 31 1 58 30 32 1 59 31 33 2 60 31 34 1 61 32 35 2 62 32 36 1 63 33 60 1 64 34 61 1 65 34 62 1 66 35 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1