@MOLECULE DB06813 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 9.9060 3.8883 -0.7526 O.2 1 noname -0.2957 2 C1 9.1115 3.0366 -1.2063 C.2 1 noname 0.0127 3 N1 9.2775 2.5595 -2.4474 N.3 1 noname -0.0690 4 C2 8.0557 2.5845 -0.4234 C.2 1 noname -0.0173 5 C3 9.8629 3.3698 -3.4418 C.3 1 noname 0.1007 6 C4 7.8834 3.0794 0.8641 C.2 1 noname -0.0181 7 C5 7.1722 1.6374 -0.9279 C.2 1 noname -0.0181 8 C6 9.0143 4.6274 -3.6397 C.2 1 noname 0.1440 9 C7 9.9320 2.6268 -4.6967 C.3 1 noname -0.0184 10 C8 6.8276 2.6273 1.6470 C.2 1 noname -0.0462 11 C9 6.1164 1.1852 -0.1449 C.2 1 noname -0.0462 12 O2 9.5145 5.7562 -3.4444 O.2 1 noname -0.2494 13 O3 7.7252 4.5180 -4.0254 O.3 1 noname -0.2138 14 C10 10.7807 1.3693 -4.4987 C.3 1 noname 0.0355 15 C11 5.9441 1.6802 1.1425 C.2 1 noname -0.0376 16 C12 10.8498 0.6263 -5.7536 C.2 1 noname 0.1348 17 C13 4.8351 1.2052 1.9648 C.3 1 noname 0.0301 18 O4 11.4981 -0.4408 -5.8133 O.2 1 noname -0.2559 19 O5 10.2135 1.0916 -6.8495 O.3 1 noname -0.2189 20 C14 3.9369 2.3854 2.3406 C.3 1 noname 0.0159 21 C15 5.3847 0.5572 3.2372 C.3 1 noname 0.0496 22 C16 3.4477 2.9623 1.2080 C.1 1 noname -0.1108 23 C17 4.2758 0.0823 4.0596 C.2 1 noname 0.0441 24 C18 3.0188 3.4680 0.2150 C.1 1 noname -0.1152 25 N2 3.4015 -0.8497 3.5710 N.2 1 noname -0.2214 26 C19 4.0930 0.5799 5.3694 C.2 1 noname 0.0394 27 C20 2.3498 -1.3231 4.3040 C.2 1 noname 0.0239 28 N3 3.0399 0.1094 6.1105 N.2 1 noname -0.1933 29 C21 2.1467 -0.8262 5.6452 C.2 1 noname 0.0608 30 C22 1.4445 -2.2841 3.8062 C.2 1 noname 0.0829 31 N4 1.1089 -1.2727 6.4106 N.2 1 noname -0.2301 32 N5 0.4391 -2.6764 4.6299 N.2 1 noname -0.2343 33 N6 1.5719 -2.7888 2.5715 N.3 1 noname -0.1004 34 C23 0.2393 -2.2083 5.9071 C.2 1 noname 0.0945 35 N7 -0.7846 -2.6566 6.6463 N.3 1 noname -0.0773 36 H1 8.9698 1.6147 -2.6285 H 1 noname 0.1322 37 H2 10.8751 3.5891 -3.1018 H 1 noname 0.0578 38 H3 8.5762 3.8221 1.2597 H 1 noname 0.0630 39 H4 7.3073 1.2493 -1.9374 H 1 noname 0.0630 40 H5 8.9128 2.3057 -4.9114 H 1 noname 0.0293 41 H6 10.4593 3.2727 -5.3988 H 1 noname 0.0293 42 H7 6.6925 3.0154 2.6566 H 1 noname 0.0625 43 H8 5.4235 0.4425 -0.5405 H 1 noname 0.0625 44 H9 7.1620 4.4702 -3.2494 H 1 noname 0.2213 45 H10 11.7999 1.6904 -4.2839 H 1 noname 0.0373 46 H11 10.2534 0.7234 -3.7966 H 1 noname 0.0373 47 H12 4.2856 0.4773 1.3680 H 1 noname 0.0366 48 H13 9.9060 0.3523 -7.3791 H 1 noname 0.2213 49 H14 3.0575 2.0046 2.8598 H 1 noname 0.0408 50 H15 4.5503 3.1589 2.8029 H 1 noname 0.0408 51 H16 5.9401 -0.3324 2.9401 H 1 noname 0.0339 52 H17 5.8761 1.3376 3.8183 H 1 noname 0.0339 53 H18 2.7156 2.6909 -0.4867 H 1 noname 0.1237 54 H19 4.7608 1.3227 5.8057 H 1 noname 0.0859 55 H20 0.7499 -2.9790 2.0164 H 1 noname 0.1258 56 H21 2.4900 -2.9790 2.1959 H 1 noname 0.1258 57 H22 -1.5212 -2.0243 6.9249 H 1 noname 0.1273 58 H23 -0.8196 -3.6268 6.9249 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 17 21 1 22 20 22 1 23 21 23 1 24 22 24 3 25 23 25 2 26 23 26 1 27 25 27 1 28 26 28 2 29 27 29 1 30 27 30 2 31 28 29 1 32 29 31 2 33 30 32 1 34 30 33 1 35 31 34 1 36 32 34 2 37 34 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 17 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 24 53 1 56 26 54 1 57 33 55 1 58 33 56 1 59 35 57 1 60 35 58 1 @SUBSTRUCTURE 1 noname 1