@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447272 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 1.9502 -7.4430 0.0000 S 1 noname -0.0929 2 O1 1.7572 -8.8569 0.7020 O.2 1 noname -0.1919 3 O2 0.8102 -6.3389 -0.0939 O.2 1 noname -0.1919 4 N1 3.3232 -6.7389 0.6900 N.3 1 noname 0.0145 5 C1 2.4182 -7.7779 -1.6349 C.2 1 noname 0.0834 6 C2 3.4791 -5.3269 0.7551 C.3 1 noname 0.0338 7 C3 4.3691 -7.5459 1.2100 C.3 1 noname 0.0298 8 S2 1.9071 -6.8019 -2.9739 S.3 1 noname -0.1537 9 C4 3.2811 -8.8089 -1.9868 C.2 1 noname 0.0409 10 C5 4.8230 -4.8968 0.1311 C.3 1 noname 0.0413 11 C6 5.6931 -7.1578 0.5341 C.3 1 noname 0.0177 12 C7 2.8781 -7.7979 -4.0068 C.2 1 noname 0.0470 13 C8 3.5451 -8.8198 -3.3458 C.2 1 noname -0.0020 14 N2 5.8690 -5.7428 0.6261 N.3 1 noname -0.1306 15 C9 4.7610 -4.9577 -1.4098 C.3 1 noname 0.0160 16 C10 7.0050 -5.2107 1.1472 C.2 1 noname -0.0326 17 N3 6.1089 -4.7807 -2.0007 N.3 1 noname -0.2944 18 C11 8.2339 -5.3967 0.4882 C.2 1 noname -0.0623 19 C12 6.9649 -4.4477 2.3282 C.2 1 noname -0.0623 20 C13 6.3789 -3.3966 -2.4647 C.3 1 noname 0.0304 21 C14 6.3029 -5.7306 -3.1177 C.3 1 noname 0.0222 22 C15 9.4059 -4.8186 1.0013 C.2 1 noname -0.0487 23 C16 8.1419 -3.8736 2.8392 C.2 1 noname -0.0487 24 C17 7.8168 -3.3186 -3.0096 C.3 1 noname 0.0621 25 C18 6.2328 -2.3526 -1.3446 C.3 1 noname -0.0473 26 C19 7.7338 -5.6306 -3.6606 C.3 1 noname 0.0595 27 C20 9.3818 -4.0465 2.1843 C.2 1 noname -0.0681 28 O3 7.9977 -4.2845 -4.0405 O.3 1 noname -0.3783 29 C21 10.6268 -3.4245 2.7344 C.3 1 noname 0.1824 30 O4 11.7167 -3.5935 1.8244 O.3 1 noname -0.3764 31 C22 11.0617 -4.0475 4.0954 C.3 1 noname 0.4208 32 C23 10.4537 -1.8924 2.8574 C.3 1 noname -0.0227 33 F1 12.2747 -3.5334 4.4905 F 1 noname -0.1675 34 F2 10.1706 -3.7904 5.1105 F 1 noname -0.1675 35 F3 11.2167 -5.4104 3.9955 F 1 noname -0.1675 36 H1 2.6600 -4.8228 0.2421 H 1 noname 0.0462 37 H2 3.4701 -5.0268 1.8031 H 1 noname 0.0462 38 H3 4.4521 -7.3768 2.2851 H 1 noname 0.0458 39 H4 4.1691 -8.6018 1.0321 H 1 noname 0.0458 40 H5 3.6830 -9.4678 -1.3198 H 1 noname 0.0648 41 H6 4.9930 -3.8598 0.4201 H 1 noname 0.0498 42 H7 5.6550 -7.4488 -0.5158 H 1 noname 0.0448 43 H8 6.5090 -7.7028 1.0151 H 1 noname 0.0448 44 H9 2.9530 -7.6448 -5.0127 H 1 noname 0.0739 45 H10 4.1590 -9.4938 -3.8048 H 1 noname 0.0631 46 H11 4.3619 -5.9317 -1.6847 H 1 noname 0.0447 47 H12 4.0709 -4.1987 -1.7817 H 1 noname 0.0447 48 H13 8.2729 -5.9426 -0.3726 H 1 noname 0.0639 49 H14 6.0789 -4.3046 2.8132 H 1 noname 0.0639 50 H15 5.6878 -3.1406 -3.2696 H 1 noname 0.0488 51 H16 5.5958 -5.5116 -3.9206 H 1 noname 0.0454 52 H17 6.1398 -6.7506 -2.7686 H 1 noname 0.0454 53 H18 10.2838 -4.9656 0.5023 H 1 noname 0.0627 54 H19 8.0858 -3.3195 3.6923 H 1 noname 0.0627 55 H20 8.5258 -3.5105 -2.2025 H 1 noname 0.0582 56 H21 8.0018 -2.3245 -3.4195 H 1 noname 0.0582 57 H22 6.5797 -1.3815 -1.6996 H 1 noname 0.0247 58 H23 5.1868 -2.2595 -1.0565 H 1 noname 0.0247 59 H24 6.8267 -2.6515 -0.4806 H 1 noname 0.0247 60 H25 7.8418 -6.2816 -4.5276 H 1 noname 0.0579 61 H26 8.4398 -5.9406 -2.8885 H 1 noname 0.0579 62 H27 12.5677 -3.2294 2.1475 H 1 noname 0.2117 63 H28 9.6937 -1.6474 3.5994 H 1 noname 0.0266 64 H29 10.1617 -1.4704 1.8945 H 1 noname 0.0266 65 H30 11.3967 -1.4384 3.1635 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 9 13 1 17 9 40 1 18 10 14 1 19 10 15 1 20 10 41 1 21 11 14 1 22 11 42 1 23 11 43 1 24 12 13 2 25 12 44 1 26 13 45 1 27 14 16 1 28 15 17 1 29 15 46 1 30 15 47 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 48 1 37 19 23 2 38 19 49 1 39 20 24 1 40 20 25 1 41 20 50 1 42 21 26 1 43 21 51 1 44 21 52 1 45 22 27 2 46 22 53 1 47 23 27 1 48 23 54 1 49 24 28 1 50 24 55 1 51 24 56 1 52 25 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 29 1 59 29 30 1 60 29 31 1 61 29 32 1 62 30 62 1 63 31 33 1 64 31 34 1 65 31 35 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 noname 1