@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443384 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.0929 -9.2246 -5.6772 O.3 1 noname -0.3946 2 C1 4.4549 -9.5226 -4.3351 C.3 1 noname 0.0588 3 C2 3.6208 -8.6725 -3.3630 C.3 1 noname 0.0328 4 N1 3.8908 -9.0144 -1.9549 N.3 1 noname -0.2977 5 C3 2.1167 -8.9224 -3.5459 C.3 1 noname -0.0341 6 C4 2.7136 -8.5004 -1.2378 C.3 1 noname -0.0013 7 C5 5.1428 -8.4003 -1.4668 C.3 1 noname 0.0026 8 C6 1.5236 -8.8334 -2.1379 C.3 1 noname -0.0388 9 C7 5.4348 -8.8353 -0.0167 C.3 1 noname 0.0120 10 C8 6.7498 -8.3533 0.4493 C.2 1 noname -0.0641 11 C9 7.7768 -9.2643 0.7694 C.2 1 noname -0.0646 12 C10 6.9917 -6.9722 0.5914 C.2 1 noname -0.0646 13 C11 9.0268 -8.8002 1.2155 C.2 1 noname -0.0657 14 C12 8.2407 -6.5091 1.0365 C.2 1 noname -0.0657 15 C13 9.2698 -7.4191 1.3495 C.2 1 noname -0.0638 16 C14 10.5808 -6.9270 1.8196 C.3 1 noname 0.0044 17 C15 11.3208 -6.1320 0.7276 C.3 1 noname -0.0492 18 C16 12.6968 -5.6799 1.2387 C.3 1 noname -0.0530 19 C17 13.4317 -4.8738 0.1577 C.3 1 noname -0.0533 20 C18 14.8128 -4.4307 0.6657 C.3 1 noname -0.0533 21 C19 15.5477 -3.6276 -0.4172 C.3 1 noname -0.0535 22 C20 16.9368 -3.2006 0.0808 C.3 1 noname -0.0561 23 C21 17.6698 -2.3945 -0.9981 C.3 1 noname -0.0654 24 H1 4.5889 -9.7326 -6.3522 H 1 noname 0.2100 25 H2 5.5139 -9.3045 -4.2011 H 1 noname 0.0579 26 H3 4.2808 -10.5816 -4.1390 H 1 noname 0.0579 27 H4 3.8238 -7.6134 -3.5380 H 1 noname 0.0491 28 H5 1.6816 -8.1674 -4.2019 H 1 noname 0.0284 29 H6 1.9366 -9.9175 -3.9549 H 1 noname 0.0284 30 H7 2.6046 -8.9813 -0.2657 H 1 noname 0.0430 31 H8 2.7796 -7.4173 -1.1118 H 1 noname 0.0430 32 H9 5.9678 -8.7283 -2.0998 H 1 noname 0.0434 33 H10 5.0698 -7.3122 -1.5207 H 1 noname 0.0434 34 H11 1.0976 -9.7964 -1.8528 H 1 noname 0.0280 35 H12 0.7625 -8.0543 -2.0778 H 1 noname 0.0280 36 H13 4.6627 -8.4393 0.6433 H 1 noname 0.0329 37 H14 5.3927 -9.9253 0.0243 H 1 noname 0.0329 38 H15 7.6177 -10.2673 0.6754 H 1 noname 0.0625 39 H16 6.2556 -6.3001 0.3704 H 1 noname 0.0625 40 H17 9.7598 -9.4732 1.4405 H 1 noname 0.0625 41 H18 8.3997 -5.5060 1.1355 H 1 noname 0.0625 42 H19 11.2138 -7.7650 2.1207 H 1 noname 0.0316 43 H20 10.4307 -6.2860 2.6897 H 1 noname 0.0316 44 H21 11.4587 -6.7629 -0.1533 H 1 noname 0.0270 45 H22 10.7397 -5.2519 0.4496 H 1 noname 0.0270 46 H23 12.5667 -5.0588 2.1258 H 1 noname 0.0267 47 H24 13.2907 -6.5569 1.4997 H 1 noname 0.0267 48 H25 13.5567 -5.4918 -0.7312 H 1 noname 0.0266 49 H26 12.8427 -3.9917 -0.0982 H 1 noname 0.0266 50 H27 14.6887 -3.8097 1.5538 H 1 noname 0.0266 51 H28 15.4017 -5.3117 0.9238 H 1 noname 0.0266 52 H29 15.6597 -4.2446 -1.3101 H 1 noname 0.0266 53 H30 14.9646 -2.7405 -0.6661 H 1 noname 0.0266 54 H31 16.8297 -2.5855 0.9749 H 1 noname 0.0264 55 H32 17.5238 -4.0876 0.3249 H 1 noname 0.0264 56 H33 18.6528 -2.1024 -0.6280 H 1 noname 0.0230 57 H34 17.7897 -3.0035 -1.8951 H 1 noname 0.0230 58 H35 17.0967 -1.4984 -1.2431 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 3 5 1 8 3 27 1 9 4 6 1 10 4 7 1 11 5 8 1 12 5 28 1 13 5 29 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 32 1 19 7 33 1 20 8 34 1 21 8 35 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 2 26 10 12 1 27 11 13 1 28 11 38 1 29 12 14 2 30 12 39 1 31 13 15 2 32 13 40 1 33 14 15 1 34 14 41 1 35 15 16 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 18 1 40 17 44 1 41 17 45 1 42 18 19 1 43 18 46 1 44 18 47 1 45 19 20 1 46 19 48 1 47 19 49 1 48 20 21 1 49 20 50 1 50 20 51 1 51 21 22 1 52 21 52 1 53 21 53 1 54 22 23 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 @SUBSTRUCTURE 1 noname 1