@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447266 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 16.2692 -11.0142 0.6511 S 1 noname -0.0929 2 O1 17.4521 -10.7671 -0.3837 O.2 1 noname -0.1919 3 O2 16.2961 -12.1421 1.7722 O.2 1 noname -0.1919 4 N1 15.9391 -9.5391 1.4062 N.3 1 noname 0.0145 5 C1 14.8481 -11.3271 -0.2877 C.2 1 noname 0.0834 6 C2 15.3041 -9.4891 2.6762 C.3 1 noname 0.0338 7 C3 16.2841 -8.3071 0.7882 C.3 1 noname 0.0298 8 S2 13.6031 -12.4141 0.2342 S.3 1 noname -0.1537 9 C4 14.5701 -10.6871 -1.4897 C.2 1 noname 0.0409 10 C5 14.0630 -8.5740 2.6252 C.3 1 noname 0.0413 11 C6 15.0471 -7.3980 0.7122 C.3 1 noname 0.0177 12 C7 12.7040 -11.9890 -1.1846 C.2 1 noname 0.0470 13 C8 13.3410 -11.0660 -2.0037 C.2 1 noname -0.0020 14 N2 14.4240 -7.3310 2.0003 N.3 1 noname -0.1306 15 C9 12.9080 -9.2650 1.8753 C.3 1 noname 0.0164 16 C10 14.2229 -6.1359 2.6264 C.2 1 noname -0.0326 17 N3 11.7229 -8.3839 1.7953 N.3 1 noname -0.2885 18 C11 14.6479 -5.9339 3.9535 C.2 1 noname -0.0623 19 C12 13.5758 -5.0809 1.9544 C.2 1 noname -0.0623 20 C13 10.9368 -8.2679 3.0274 C.3 1 noname 0.0595 21 C14 10.7958 -8.6569 0.6533 C.3 1 noname 0.0361 22 C15 14.4068 -4.7118 4.6025 C.2 1 noname -0.0487 23 C16 13.3358 -3.8598 2.6054 C.2 1 noname -0.0487 24 C17 9.8918 -9.3698 2.8724 C.3 1 noname 0.0734 25 C18 10.3428 -6.8508 2.9664 C.3 1 noname 0.0649 26 C19 10.5718 -7.1049 0.5394 C.3 1 noname 0.0624 27 C20 10.1358 -9.8459 1.4354 C.3 1 noname -0.0074 28 C21 13.7408 -3.6547 3.9426 C.2 1 noname -0.0681 29 O3 10.1047 -10.4268 3.7985 O.3 1 noname -0.3912 30 O4 9.8197 -6.5918 1.6595 O.3 1 noname -0.3779 31 C22 13.4577 -2.3587 4.6326 C.3 1 noname 0.1824 32 O5 14.0957 -2.3207 5.9117 O.3 1 noname -0.3764 33 C23 11.9337 -2.1267 4.8707 C.3 1 noname 0.4208 34 C24 14.0817 -1.1806 3.8487 C.3 1 noname -0.0227 35 F1 11.7356 -0.9956 5.6267 F 1 noname -0.1675 36 F2 11.2316 -1.9536 3.7017 F 1 noname -0.1675 37 F3 11.3696 -3.1756 5.5587 F 1 noname -0.1675 38 H1 16.0090 -9.0820 3.4013 H 1 noname 0.0462 39 H2 15.0090 -10.4870 2.9992 H 1 noname 0.0462 40 H3 16.6701 -8.4750 -0.2166 H 1 noname 0.0458 41 H4 17.0521 -7.8140 1.3852 H 1 noname 0.0458 42 H5 15.1910 -10.0070 -1.9297 H 1 noname 0.0648 43 H6 13.7310 -8.4210 3.6533 H 1 noname 0.0498 44 H7 15.3640 -6.4159 0.3573 H 1 noname 0.0448 45 H8 14.3420 -7.8110 -0.0107 H 1 noname 0.0448 46 H9 11.7870 -12.3810 -1.3986 H 1 noname 0.0739 47 H10 12.9490 -10.7070 -2.8746 H 1 noname 0.0631 48 H11 12.6619 -10.1909 2.3963 H 1 noname 0.0447 49 H12 13.2289 -9.5059 0.8653 H 1 noname 0.0447 50 H13 15.1288 -6.6808 4.4555 H 1 noname 0.0639 51 H14 13.2688 -5.2028 0.9895 H 1 noname 0.0639 52 H15 11.5338 -8.3948 3.9304 H 1 noname 0.0518 53 H16 9.7257 -8.4949 0.5404 H 1 noname 0.0492 54 H17 14.7158 -4.5987 5.5676 H 1 noname 0.0627 55 H18 12.8597 -3.1167 2.0945 H 1 noname 0.0627 56 H19 8.8827 -8.9688 2.9795 H 1 noname 0.0618 57 H20 11.1327 -6.1298 3.1775 H 1 noname 0.0583 58 H21 9.5537 -6.7398 3.7105 H 1 noname 0.0583 59 H22 11.5247 -6.5718 0.4714 H 1 noname 0.0582 60 H23 10.0367 -6.8408 -0.3825 H 1 noname 0.0582 61 H24 9.2017 -10.2398 1.0084 H 1 noname 0.0310 62 H25 10.8307 -10.6858 1.4434 H 1 noname 0.0310 63 H26 9.4866 -11.1817 3.6995 H 1 noname 0.2105 64 H27 13.9166 -1.5036 6.4227 H 1 noname 0.2117 65 H28 13.6006 -1.0656 2.8767 H 1 noname 0.0266 66 H29 15.1486 -1.3536 3.7017 H 1 noname 0.0266 67 H30 13.9526 -0.2556 4.4107 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 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 9 13 1 17 9 42 1 18 10 14 1 19 10 15 1 20 10 43 1 21 11 14 1 22 11 44 1 23 11 45 1 24 12 13 2 25 12 46 1 26 13 47 1 27 14 16 1 28 15 17 1 29 15 48 1 30 15 49 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 50 1 37 19 23 2 38 19 51 1 39 20 24 1 40 20 25 1 41 20 52 1 42 21 26 1 43 21 27 1 44 21 53 1 45 22 28 2 46 22 54 1 47 23 28 1 48 23 55 1 49 24 29 1 50 24 27 1 51 24 56 1 52 25 30 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 31 1 61 29 63 1 62 31 32 1 63 31 33 1 64 31 34 1 65 32 64 1 66 33 35 1 67 33 36 1 68 33 37 1 69 34 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1