@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446270 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 26.2314 1.3315 -2.6642 S 1 noname -0.0313 2 O1 26.4114 2.6264 -1.7602 O.2 1 noname -0.1961 3 O2 24.9684 1.0545 -3.5911 O.2 1 noname -0.1961 4 C1 26.5464 -0.0843 -1.7092 C.2 1 noname 0.0132 5 C2 27.6243 1.3915 -3.8071 C.3 1 noname 0.0590 6 C3 27.2253 0.0196 -0.4882 C.2 1 noname 0.0168 7 C4 26.1464 -1.3502 -2.1601 C.2 1 noname 0.0168 8 C5 27.4793 2.5875 -4.7540 C.3 1 noname -0.0486 9 C6 27.5132 -1.1291 0.2657 C.2 1 noname -0.0238 10 C7 26.4253 -2.4961 -1.3961 C.2 1 noname -0.0238 11 C8 27.1222 -2.4260 -0.1601 C.2 1 noname -0.0057 12 C9 27.4091 -3.6029 0.6257 C.2 1 noname -0.0363 13 C10 26.8601 -4.8788 0.3068 C.2 1 noname 0.0082 14 C11 28.2490 -3.5599 1.7737 C.2 1 noname -0.0150 15 N1 27.0980 -5.9817 1.0628 N.2 1 noname -0.2511 16 C12 28.4950 -4.7197 2.5277 C.2 1 noname -0.0019 17 C13 27.8909 -5.9106 2.1528 C.2 1 noname 0.0635 18 C14 29.2459 -4.9697 3.6797 C.2 1 noname -0.0148 19 N2 28.2268 -6.8645 3.0287 N.3 1 noname -0.0433 20 C15 30.0648 -4.0877 4.4277 C.2 1 noname -0.0309 21 C16 29.0319 -6.3246 3.9587 C.2 1 noname -0.1059 22 C17 30.8717 -3.1167 3.7918 C.2 1 noname -0.0166 23 C18 30.1278 -4.1946 5.8357 C.2 1 noname -0.0424 24 C19 31.7186 -2.2687 4.5368 C.2 1 noname -0.0158 25 C20 30.9647 -3.3527 6.5847 C.2 1 noname -0.0483 26 N3 32.5595 -1.3807 3.9519 N.3 1 noname -0.1255 27 C21 31.7636 -2.3987 5.9368 C.2 1 noname -0.0298 28 C22 32.2345 -0.4677 3.0090 C.2 1 noname 0.1217 29 O3 33.1704 0.2471 2.5860 O.2 1 noname -0.2542 30 N4 30.9615 -0.2987 2.5620 N.3 1 noname -0.1118 31 C23 30.6035 0.6232 1.6381 C.2 1 noname 0.0381 32 C24 30.9424 0.4833 0.2762 C.2 1 noname 0.0471 33 C25 29.8605 1.7422 2.0571 C.2 1 noname 0.0130 34 F1 31.6003 -0.5606 -0.1476 F 1 noname -0.1587 35 C26 30.5594 1.4722 -0.6446 C.2 1 noname 0.0076 36 C27 29.4675 2.7462 1.1432 C.2 1 noname -0.0068 37 C28 29.8324 2.5932 -0.2125 C.2 1 noname -0.0128 38 C29 28.6875 3.9412 1.5633 C.3 1 noname 0.4161 39 F2 28.4065 3.9832 2.9092 F 1 noname -0.1661 40 F3 29.3814 5.0881 1.2633 F 1 noname -0.1661 41 F4 27.4845 3.9732 0.9023 F 1 noname -0.1661 42 H1 28.5502 1.4885 -3.2401 H 1 noname 0.0464 43 H2 27.6513 0.4706 -4.3900 H 1 noname 0.0464 44 H3 27.5112 0.9356 -0.1442 H 1 noname 0.0639 45 H4 25.6553 -1.4402 -3.0500 H 1 noname 0.0639 46 H5 28.3252 2.6135 -5.4419 H 1 noname 0.0243 47 H6 26.5533 2.4925 -5.3219 H 1 noname 0.0243 48 H7 27.4543 3.5105 -4.1740 H 1 noname 0.0243 49 H8 28.0051 -0.9881 1.1457 H 1 noname 0.0629 50 H9 26.1193 -3.3880 -1.7781 H 1 noname 0.0629 51 H10 26.2431 -4.9987 -0.4940 H 1 noname 0.0846 52 H11 28.6889 -2.6929 2.0717 H 1 noname 0.0637 53 H12 27.9358 -7.7884 2.9968 H 1 noname 0.1537 54 H13 29.4398 -6.8385 4.7417 H 1 noname 0.0796 55 H14 30.8757 -3.0447 2.7729 H 1 noname 0.0645 56 H15 29.5598 -4.8865 6.3277 H 1 noname 0.0629 57 H16 30.9977 -3.4396 7.6007 H 1 noname 0.0623 58 H17 33.4794 -1.3747 4.2599 H 1 noname 0.1385 59 H18 32.3815 -1.8007 6.4868 H 1 noname 0.0639 60 H19 30.2635 -0.8386 2.9620 H 1 noname 0.1386 61 H20 29.6105 1.8262 3.0431 H 1 noname 0.0646 62 H21 30.8024 1.3773 -1.6315 H 1 noname 0.0654 63 H22 29.5564 3.3012 -0.8944 H 1 noname 0.0629 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 42 1 9 5 43 1 10 6 9 1 11 6 44 1 12 7 10 2 13 7 45 1 14 8 46 1 15 8 47 1 16 8 48 1 17 9 11 2 18 9 49 1 19 10 11 1 20 10 50 1 21 11 12 1 22 12 13 2 23 12 14 1 24 13 15 1 25 13 51 1 26 14 16 2 27 14 52 1 28 15 17 2 29 16 18 1 30 16 17 1 31 17 19 1 32 18 20 1 33 18 21 2 34 19 21 1 35 19 53 1 36 20 22 2 37 20 23 1 38 21 54 1 39 22 24 1 40 22 55 1 41 23 25 2 42 23 56 1 43 24 26 1 44 24 27 2 45 25 27 1 46 25 57 1 47 26 28 1 48 26 58 1 49 27 59 1 50 28 29 2 51 28 30 1 52 30 31 1 53 30 60 1 54 31 32 2 55 31 33 1 56 32 34 1 57 32 35 1 58 33 36 2 59 33 61 1 60 35 37 2 61 35 62 1 62 36 38 1 63 36 37 1 64 37 63 1 65 38 39 1 66 38 40 1 67 38 41 1 @SUBSTRUCTURE 1 noname 1