@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448772 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.6117 -9.4133 3.3050 O.3 1 noname -0.3832 2 C1 4.3497 -10.0103 2.0371 C.3 1 noname 0.0593 3 C2 3.6037 -9.5592 4.3000 C.3 1 noname 0.0356 4 C3 5.5346 -9.7712 1.0941 C.3 1 noname 0.0262 5 N1 6.7185 -10.2922 1.6782 N.3 1 noname -0.0895 6 C4 7.9204 -10.2511 1.0602 C.2 1 noname 0.0025 7 N2 8.0434 -9.6621 -0.1426 N.2 1 noname -0.2463 8 N3 9.1194 -10.6981 1.5343 N.3 1 noname -0.0175 9 C5 9.3384 -9.7110 -0.4476 C.2 1 noname 0.0009 10 C6 9.3853 -11.3620 2.7203 C.2 1 noname 0.0470 11 C7 10.0243 -10.3430 0.5853 C.2 1 noname -0.0743 12 C8 9.9843 -9.2300 -1.5955 C.2 1 noname -0.0038 13 N4 10.6733 -11.4760 3.1413 N.2 1 noname -0.2378 14 C9 8.3993 -11.9520 3.5433 C.2 1 noname -0.0271 15 C10 11.4213 -10.5250 0.4734 C.2 1 noname -0.0153 16 C11 11.3762 -9.3999 -1.7015 C.2 1 noname -0.0208 17 C12 11.0452 -12.0939 4.2844 C.2 1 noname 0.0814 18 C13 8.7923 -12.5889 4.7294 C.2 1 noname 0.0082 19 C14 12.0982 -10.0469 -0.6725 C.2 1 noname -0.0081 20 N5 10.0982 -12.6448 5.0724 N.2 1 noname -0.2683 21 N6 12.3341 -12.1569 4.6274 N.3 1 noname -0.0794 22 C15 13.3841 -10.2079 -0.7814 C.1 1 noname -0.0377 23 C16 14.5660 -10.3598 -0.8774 C.1 1 noname -0.0582 24 C17 15.9210 -10.5358 -0.9864 C.3 1 noname 0.1200 25 O2 16.5099 -9.2918 -1.3383 O.3 1 noname -0.3781 26 C18 16.2509 -11.5587 -2.0873 C.3 1 noname -0.0248 27 C19 16.5199 -10.9997 0.3545 C.3 1 noname -0.0248 28 H1 3.4516 -9.5692 1.6011 H 1 noname 0.0579 29 H2 4.1976 -11.0832 2.1601 H 1 noname 0.0579 30 H3 3.9326 -9.0692 5.2170 H 1 noname 0.0529 31 H4 2.6767 -9.0982 3.9591 H 1 noname 0.0529 32 H5 3.4316 -10.6172 4.5011 H 1 noname 0.0529 33 H6 5.6456 -8.6992 0.9222 H 1 noname 0.0456 34 H7 5.3366 -10.2702 0.1442 H 1 noname 0.0456 35 H8 6.6525 -10.6551 2.5692 H 1 noname 0.1310 36 H9 9.4563 -8.7680 -2.3364 H 1 noname 0.0646 37 H10 7.4173 -11.9649 3.2884 H 1 noname 0.0675 38 H11 11.9422 -11.0029 1.2074 H 1 noname 0.0656 39 H12 11.8552 -9.0519 -2.5354 H 1 noname 0.0636 40 H13 8.0912 -13.0219 5.3314 H 1 noname 0.0841 41 H14 12.5941 -12.6008 5.4484 H 1 noname 0.1273 42 H15 13.0061 -11.7578 4.0544 H 1 noname 0.1273 43 H16 16.3529 -8.5727 -0.6913 H 1 noname 0.2121 44 H17 15.8579 -11.2207 -3.0483 H 1 noname 0.0270 45 H18 15.8189 -12.5317 -1.8453 H 1 noname 0.0270 46 H19 17.3329 -11.6647 -2.1703 H 1 noname 0.0270 47 H20 17.5999 -11.1067 0.2496 H 1 noname 0.0270 48 H21 16.0969 -11.9626 0.6455 H 1 noname 0.0270 49 H22 16.3159 -10.2657 1.1356 H 1 noname 0.0270 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 30 1 7 3 31 1 8 3 32 1 9 4 5 1 10 4 33 1 11 4 34 1 12 5 6 1 13 5 35 1 14 6 7 2 15 6 8 1 16 7 9 1 17 8 10 1 18 8 11 1 19 9 12 1 20 9 11 2 21 10 13 2 22 10 14 1 23 11 15 1 24 12 16 2 25 12 36 1 26 13 17 1 27 14 18 2 28 14 37 1 29 15 19 2 30 15 38 1 31 16 19 1 32 16 39 1 33 17 20 2 34 17 21 1 35 18 20 1 36 18 40 1 37 19 22 1 38 21 41 1 39 21 42 1 40 22 23 3 41 23 24 1 42 24 25 1 43 24 26 1 44 24 27 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1