@MOLECULE DB03470 97 96 1 SMALL USER_CHARGES @ATOM 1 S1 9.5420 -5.4851 -2.5632 S.3 1 noname -0.1771 2 C1 10.8962 -4.7100 -1.6658 C.3 1 noname 0.0146 3 C2 10.6729 -3.1973 -1.6124 C.3 1 noname 0.0964 4 N1 10.6232 -2.6830 -2.9243 N.3 1 noname -0.0715 5 C3 11.7714 -2.5687 -0.8845 C.2 1 noname 0.0489 6 C4 9.8826 -1.5986 -3.1912 C.2 1 noname 0.0407 7 O1 12.7903 -2.1859 -1.4990 O.2 1 noname -0.2900 8 N2 11.6872 -2.4020 0.4425 N.3 1 noname -0.0682 9 O2 9.8386 -1.1426 -4.3542 O.2 1 noname -0.2961 10 C5 9.1272 -0.9497 -2.1235 C.3 1 noname 0.0232 11 C6 12.7480 -1.7949 1.1455 C.3 1 noname 0.0766 12 C7 9.5997 0.4975 -1.9713 C.3 1 noname -0.0201 13 C8 12.4164 -1.7299 2.5658 C.2 1 noname 0.0445 14 C9 8.8081 1.1775 -0.8525 C.3 1 noname 0.0917 15 O3 12.1935 -2.7811 3.2043 O.2 1 noname -0.2919 16 N3 12.3510 -0.5433 3.1850 N.3 1 noname -0.0757 17 N4 9.2596 2.5604 -0.7070 N.3 1 noname -0.3194 18 C10 9.0235 0.4608 0.4011 C.2 1 noname 0.1437 19 C11 12.0307 -0.4805 4.5567 C.3 1 noname 0.0039 20 O4 8.0540 -0.0460 1.0059 O.2 1 noname -0.2496 21 O5 10.2698 0.3454 0.9071 O.3 1 noname -0.2140 22 C12 12.0227 0.9801 5.0122 C.3 1 noname -0.0276 23 C13 11.6752 1.0482 6.5006 C.3 1 noname -0.0036 24 N5 11.6676 2.4439 6.9359 N.3 1 noname -0.3166 25 C14 11.3355 2.5090 8.3582 C.3 1 noname -0.0048 26 C15 11.3275 3.9695 8.8137 C.3 1 noname -0.0394 27 C16 10.9800 4.0377 10.3022 C.3 1 noname -0.0390 28 C17 10.9720 5.4983 10.7577 C.3 1 noname 0.0028 29 N6 10.6517 5.5610 12.1294 N.3 1 noname -0.0758 30 C18 10.5863 6.7476 12.7486 C.2 1 noname 0.0444 31 O6 10.3024 6.8033 13.9646 O.2 1 noname -0.2919 32 C19 10.8466 7.9755 12.0028 C.3 1 noname 0.0766 33 N7 11.9424 8.6513 12.5778 N.3 1 noname -0.0682 34 C20 12.3637 9.8109 12.0550 C.2 1 noname 0.0489 35 O7 13.3351 10.4101 12.5647 O.2 1 noname -0.2900 36 C21 11.6881 10.3746 10.8899 C.3 1 noname 0.0964 37 N8 12.6072 10.4986 9.8279 N.3 1 noname -0.0715 38 C22 10.5430 9.4516 10.4682 C.3 1 noname 0.0146 39 C23 12.8607 11.7032 9.2983 C.2 1 noname 0.0407 40 S2 9.7101 10.1466 9.0318 S.3 1 noname -0.1771 41 O8 13.6755 11.8131 8.3568 O.2 1 noname -0.2961 42 C24 12.1851 12.8872 9.8210 C.3 1 noname 0.0232 43 C25 13.2258 13.8779 10.3466 C.3 1 noname -0.0201 44 C26 12.5178 15.1187 10.8944 C.3 1 noname 0.0917 45 N9 13.5123 16.0653 11.3967 N.3 1 noname -0.3194 46 C27 11.6242 14.7291 11.9813 C.2 1 noname 0.1437 47 O9 10.3978 14.9543 11.8932 O.2 1 noname -0.2496 48 O10 12.1224 14.1257 13.0813 O.3 1 noname -0.2140 49 H1 8.6724 -5.9827 -1.7038 H 1 noname 0.1022 50 H2 10.8620 -5.0169 -0.6204 H 1 noname 0.0399 51 H3 11.8190 -4.8186 -2.2357 H 1 noname 0.0399 52 H4 9.7298 -2.9232 -1.1397 H 1 noname 0.0575 53 H5 11.1302 -3.1013 -3.6911 H 1 noname 0.1318 54 H6 10.8470 -2.7253 0.9004 H 1 noname 0.1316 55 H7 8.0914 -0.9239 -2.4622 H 1 noname 0.0361 56 H8 9.3879 -1.4793 -1.2072 H 1 noname 0.0361 57 H9 13.6030 -2.4628 1.0410 H 1 noname 0.0529 58 H10 12.8086 -0.7704 0.7781 H 1 noname 0.0529 59 H11 10.6380 0.4565 -1.6420 H 1 noname 0.0293 60 H12 9.3415 1.0119 -2.8969 H 1 noname 0.0293 61 H13 7.7377 1.1877 -1.0581 H 1 noname 0.0571 62 H14 12.5380 0.2814 2.6327 H 1 noname 0.1310 63 H15 10.2471 2.7666 -0.6568 H 1 noname 0.1191 64 H16 8.5841 3.3096 -0.6568 H 1 noname 0.1191 65 H17 11.0140 -0.8660 4.6335 H 1 noname 0.0433 66 H18 12.8472 -0.9912 5.0672 H 1 noname 0.0433 67 H19 10.2274 0.3493 1.8662 H 1 noname 0.2213 68 H20 13.0440 1.3470 4.9104 H 1 noname 0.0292 69 H21 11.2108 1.4722 4.4767 H 1 noname 0.0292 70 H22 10.6515 0.6922 6.6159 H 1 noname 0.0428 71 H23 12.4846 0.5670 7.0496 H 1 noname 0.0428 72 H24 11.8616 3.2399 6.3454 H 1 noname 0.1222 73 H25 10.3167 2.1315 8.4462 H 1 noname 0.0427 74 H26 12.1499 2.0063 8.8799 H 1 noname 0.0427 75 H27 12.3488 4.3365 8.7120 H 1 noname 0.0280 76 H28 10.5156 4.4617 8.2783 H 1 noname 0.0280 77 H29 9.9587 3.6707 10.4040 H 1 noname 0.0280 78 H30 11.7919 3.5455 10.8377 H 1 noname 0.0280 79 H31 11.9887 5.8837 10.6809 H 1 noname 0.0432 80 H32 10.1555 6.0089 10.2472 H 1 noname 0.0432 81 H33 10.4648 4.7363 12.6817 H 1 noname 0.1310 82 H34 11.1604 7.6867 10.9997 H 1 noname 0.0529 83 H35 9.9834 8.6273 12.1373 H 1 noname 0.0529 84 H36 12.4373 8.2963 13.3834 H 1 noname 0.1316 85 H37 11.3546 11.3851 11.1262 H 1 noname 0.0575 86 H38 13.0958 9.7057 9.4372 H 1 noname 0.1318 87 H39 11.0436 8.5257 10.1852 H 1 noname 0.0399 88 H40 9.8666 9.4662 11.3228 H 1 noname 0.0399 89 H41 9.2654 9.1685 8.2650 H 1 noname 0.1022 90 H42 11.6904 13.3512 8.9677 H 1 noname 0.0361 91 H43 11.5966 12.5452 10.6724 H 1 noname 0.0361 92 H44 13.7184 13.3977 11.1922 H 1 noname 0.0293 93 H45 13.8122 14.2037 9.4875 H 1 noname 0.0293 94 H46 11.9242 15.6204 10.1301 H 1 noname 0.0571 95 H47 14.4588 15.7588 11.5702 H 1 noname 0.1191 96 H48 13.2527 17.0259 11.5702 H 1 noname 0.1191 97 H49 12.0736 13.1730 12.9735 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 8 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 2 15 13 16 1 16 14 17 1 17 14 18 1 18 16 19 1 19 18 20 2 20 18 21 1 21 19 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 2 31 30 32 1 32 32 33 1 33 33 34 1 34 34 35 2 35 34 36 1 36 36 37 1 37 36 38 1 38 37 39 1 39 38 40 1 40 39 41 2 41 39 42 1 42 42 43 1 43 43 44 1 44 44 45 1 45 44 46 1 46 46 47 2 47 46 48 1 48 1 49 1 49 2 50 1 50 2 51 1 51 3 52 1 52 4 53 1 53 8 54 1 54 10 55 1 55 10 56 1 56 11 57 1 57 11 58 1 58 12 59 1 59 12 60 1 60 14 61 1 61 16 62 1 62 17 63 1 63 17 64 1 64 19 65 1 65 19 66 1 66 21 67 1 67 22 68 1 68 22 69 1 69 23 70 1 70 23 71 1 71 24 72 1 72 25 73 1 73 25 74 1 74 26 75 1 75 26 76 1 76 27 77 1 77 27 78 1 78 28 79 1 79 28 80 1 80 29 81 1 81 32 82 1 82 32 83 1 83 33 84 1 84 36 85 1 85 37 86 1 86 38 87 1 87 38 88 1 88 40 89 1 89 42 90 1 90 42 91 1 91 43 92 1 92 43 93 1 93 44 94 1 94 45 95 1 95 45 96 1 96 48 97 1 @SUBSTRUCTURE 1 noname 1