@MOLECULE DB06827 91 92 1 SMALL USER_CHARGES @ATOM 1 O1 0.5844 -1.9570 2.2117 O.2 1 noname -0.2888 2 C1 0.1351 -1.3931 1.1824 C.2 1 noname 0.0287 3 N1 0.9791 -1.1219 0.1361 N.3 1 noname -0.0627 4 C2 -1.1872 -0.9636 1.1293 C.2 1 noname -0.0033 5 C3 2.4161 -1.0380 0.1446 C.3 1 noname 0.1039 6 N2 -1.6051 -0.1779 2.1271 N.3 1 noname 0.0431 7 C4 -1.8925 -1.4859 0.1064 C.2 1 noname -0.0430 8 C5 2.6881 0.4162 0.0273 C.2 1 noname 0.0474 9 C6 3.1140 -1.8818 -0.9465 C.3 1 noname 0.0417 10 C7 -2.5146 0.8038 2.3796 C.2 1 noname 0.0768 11 N3 -3.1245 -1.4499 -0.3855 N.3 1 noname 0.0159 12 O2 3.3874 0.9414 -0.8735 O.2 1 noname -0.2902 13 N4 2.0123 1.1598 0.9240 N.3 1 noname -0.0728 14 N5 2.3074 -2.0972 -2.1190 N.3 1 noname -0.1188 15 C8 3.7527 -3.1464 -0.3118 C.3 1 noname 0.0049 16 O3 -3.1506 1.3662 1.4652 O.2 1 noname -0.2851 17 C9 -2.6318 1.3081 3.7869 C.3 1 noname 0.1113 18 C10 -3.9976 -0.3530 -0.6251 C.2 1 noname -0.0232 19 C11 1.7776 2.5482 1.0252 C.3 1 noname 0.0271 20 C12 2.3168 -3.2178 -2.8379 C.2 1 noname -0.1336 21 C13 3.5555 -4.4538 -1.1251 C.3 1 noname 0.1120 22 N6 -3.5095 2.4299 4.0121 N.3 1 noname -0.0642 23 C14 -3.1106 0.2080 4.7728 C.3 1 noname 0.0675 24 O4 -5.1353 -0.5526 -1.1030 O.2 1 noname -0.2914 25 N7 -3.6006 0.8944 -0.3386 N.3 1 noname -0.0803 26 C15 0.7755 2.8350 2.1819 C.3 1 noname 0.1006 27 N8 1.6556 -3.2597 -3.9269 N.2 1 noname -0.2712 28 N9 2.9980 -4.2935 -2.4399 N.3 1 noname -0.1050 29 O5 4.7919 -5.1477 -1.1846 O.3 1 noname -0.3780 30 C16 -3.5207 3.7764 3.7254 C.2 1 noname 0.0510 31 O6 -4.3870 -0.2660 4.3695 O.3 1 noname -0.3941 32 N10 0.5417 1.7058 3.0441 N.3 1 noname -0.0708 33 C17 -0.5238 3.4344 1.8198 C.2 1 noname 0.0505 34 O7 -4.4840 4.3992 4.2253 O.2 1 noname -0.2892 35 C18 -2.5363 4.5844 2.9633 C.3 1 noname 0.1109 36 C19 1.2769 1.2715 4.1061 C.2 1 noname 0.0415 37 O8 -0.9237 3.4833 0.6288 O.2 1 noname -0.2895 38 N11 -1.2686 3.9284 2.8570 N.3 1 noname -0.0645 39 C20 -3.1491 5.1500 1.6587 C.3 1 noname 0.0675 40 O9 0.8695 0.2543 4.7011 O.2 1 noname -0.2956 41 C21 2.5145 1.8957 4.6038 C.3 1 noname 0.0364 42 O10 -2.1707 5.9130 0.9681 O.3 1 noname -0.3941 43 C22 3.7198 1.2737 3.8957 C.3 1 noname 0.0123 44 N12 4.9484 1.8933 4.3897 N.3 1 noname -0.3272 45 C23 3.7574 -0.2295 4.1782 C.3 1 noname -0.0363 46 C24 4.9627 -0.8515 3.4701 C.3 1 noname -0.0394 47 C25 5.0003 -2.3547 3.7526 C.3 1 noname -0.0076 48 N13 6.1520 -2.9490 3.0760 N.3 1 noname -0.3304 49 H1 0.4899 -0.9673 -0.7339 H 1 noname 0.1322 50 H2 2.7785 -1.4464 1.0880 H 1 noname 0.0583 51 H3 -1.0619 -0.3944 2.9505 H 1 noname 0.1373 52 H4 -1.2772 -2.1378 -0.5137 H 1 noname 0.0773 53 H5 3.8948 -1.3080 -1.4456 H 1 noname 0.0492 54 H6 -3.4403 -2.3832 -0.6074 H 1 noname 0.1379 55 H7 1.6127 0.5756 1.6445 H 1 noname 0.1311 56 H8 1.6736 -1.3942 -2.4713 H 1 noname 0.1310 57 H9 4.8271 -2.9623 -0.3080 H 1 noname 0.0324 58 H10 3.2233 -3.3026 0.6281 H 1 noname 0.0324 59 H11 -1.6269 1.6993 3.9459 H 1 noname 0.0591 60 H12 2.7430 2.9774 1.2933 H 1 noname 0.0454 61 H13 1.3020 2.8221 0.0834 H 1 noname 0.0454 62 H14 2.8188 -5.1043 -0.6535 H 1 noname 0.0778 63 H15 -4.3583 2.2099 4.5135 H 1 noname 0.1319 64 H16 -2.4443 -0.6495 4.6785 H 1 noname 0.0585 65 H17 -3.2715 0.6686 5.7475 H 1 noname 0.0585 66 H18 -2.6175 1.0992 -0.2306 H 1 noname 0.1285 67 H19 -4.2845 1.6297 -0.2306 H 1 noname 0.1285 68 H20 1.2684 3.5928 2.7910 H 1 noname 0.0580 69 H21 1.4972 -4.2225 -4.1877 H 1 noname 0.1898 70 H22 3.0941 -5.0039 -3.1514 H 1 noname 0.1332 71 H23 5.1038 -5.3228 -0.2937 H 1 noname 0.2122 72 H24 -4.9156 -0.4623 5.1465 H 1 noname 0.2101 73 H25 -0.2678 1.1253 2.8773 H 1 noname 0.1318 74 H26 -2.2255 5.4315 3.5748 H 1 noname 0.0590 75 H27 -0.7796 3.7768 3.7276 H 1 noname 0.1319 76 H28 -3.3789 4.3134 0.9989 H 1 noname 0.0585 77 H29 -3.9296 5.8614 1.9288 H 1 noname 0.0585 78 H30 2.4658 2.9432 4.3064 H 1 noname 0.0377 79 H31 2.5835 1.6314 5.6590 H 1 noname 0.0377 80 H32 -1.6031 6.3556 1.6033 H 1 noname 0.2101 81 H33 3.6757 1.4628 2.8231 H 1 noname 0.0467 82 H34 5.7666 1.3263 4.5604 H 1 noname 0.1187 83 H35 4.9789 2.8883 4.5604 H 1 noname 0.1187 84 H36 3.9276 -0.3444 5.2487 H 1 noname 0.0283 85 H37 2.8668 -0.6584 3.7188 H 1 noname 0.0283 86 H38 4.7925 -0.7366 2.3996 H 1 noname 0.0280 87 H39 5.8533 -0.4226 3.9294 H 1 noname 0.0280 88 H40 5.1794 -2.4843 4.8199 H 1 noname 0.0425 89 H41 4.1186 -2.7983 3.2901 H 1 noname 0.0425 90 H42 6.1487 -3.9316 2.8422 H 1 noname 0.1184 91 H43 6.9510 -2.3770 2.8422 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 1 18 13 19 1 19 14 20 1 20 15 21 1 21 17 22 1 22 17 23 1 23 18 24 2 24 18 25 1 25 19 26 1 26 20 27 2 27 20 28 1 28 21 29 1 29 21 28 1 30 22 30 1 31 23 31 1 32 26 32 1 33 26 33 1 34 30 34 2 35 30 35 1 36 32 36 1 37 33 37 2 38 33 38 1 39 35 39 1 40 35 38 1 41 36 40 2 42 36 41 1 43 39 42 1 44 41 43 1 45 43 44 1 46 43 45 1 47 45 46 1 48 46 47 1 49 47 48 1 50 3 49 1 51 5 50 1 52 6 51 1 53 7 52 1 54 9 53 1 55 11 54 1 56 13 55 1 57 14 56 1 58 15 57 1 59 15 58 1 60 17 59 1 61 19 60 1 62 19 61 1 63 21 62 1 64 22 63 1 65 23 64 1 66 23 65 1 67 25 66 1 68 25 67 1 69 26 68 1 70 27 69 1 71 28 70 1 72 29 71 1 73 31 72 1 74 32 73 1 75 35 74 1 76 38 75 1 77 39 76 1 78 39 77 1 79 41 78 1 80 41 79 1 81 42 80 1 82 43 81 1 83 44 82 1 84 44 83 1 85 45 84 1 86 45 85 1 87 46 86 1 88 46 87 1 89 47 88 1 90 47 89 1 91 48 90 1 92 48 91 1 @SUBSTRUCTURE 1 noname 1