@MOLECULE 500735-47-7 53 55 1 SMALL USER_CHARGES @ATOM 1 C1 2.2832 -0.7295 1.0477 C.3 1 noname -0.0638 2 C2 2.9108 0.6865 1.0394 C.3 1 noname -0.0379 3 C3 2.3157 1.6170 -0.0572 C.3 1 noname 0.0371 4 C4 2.8104 3.0841 0.0813 C.3 1 noname 0.0590 5 O1 2.1229 3.9489 -0.8185 O.3 1 noname -0.3946 6 N1 2.6831 1.1035 -1.3446 N.3 1 noname -0.0660 7 C5 1.9882 1.2938 -2.4869 C.2 1 noname 0.0807 8 N2 0.7712 1.9064 -2.5066 N.2 1 noname -0.2692 9 C6 0.0665 2.1385 -3.6490 C.2 1 noname 0.0689 10 N3 -1.1305 2.7841 -3.6049 N.3 1 noname -0.0893 11 C7 -1.6251 3.4713 -2.4478 C.3 1 noname 0.0292 12 C8 -3.0184 3.9604 -2.6360 C.2 1 noname -0.0206 13 C9 -3.2930 4.8447 -3.7074 C.2 1 noname -0.0440 14 C10 -4.5870 5.3537 -3.9146 C.2 1 noname -0.0713 15 C11 -5.6256 5.0146 -3.0326 C.2 1 noname -0.0521 16 C12 -5.3734 4.1432 -1.9592 C.2 1 noname -0.0305 17 C13 -4.0854 3.6017 -1.7667 C.2 1 noname 0.0062 18 O2 -3.9229 2.7492 -0.7204 O.3 1 noname -0.2840 19 C14 0.6468 1.6971 -4.8546 C.2 1 noname -0.0210 20 N4 0.2431 1.7666 -6.1304 N.2 1 noname -0.2269 21 C15 1.2326 1.2101 -6.8608 C.2 1 noname -0.0325 22 N5 2.2622 0.7964 -6.0839 N.2 1 noname 0.0459 23 C16 3.5206 0.2192 -6.5004 C.3 1 noname -0.0260 24 C17 3.3413 -1.0464 -7.3808 C.3 1 noname -0.0463 25 C18 4.4073 1.2915 -7.1879 C.3 1 noname -0.0463 26 C19 1.8938 1.0802 -4.8227 C.2 1 noname 0.1223 27 N6 2.5489 0.8816 -3.6525 N.2 1 noname -0.2573 28 H1 2.1382 -1.0566 2.0773 H 1 noname 0.0231 29 H2 1.3212 -0.7035 0.5358 H 1 noname 0.0231 30 H3 2.9485 -1.4248 0.5358 H 1 noname 0.0231 31 H4 2.6425 1.1369 1.9950 H 1 noname 0.0280 32 H5 3.9598 0.5459 0.7786 H 1 noname 0.0280 33 H6 1.2265 1.5998 -0.0180 H 1 noname 0.0493 34 H7 2.5342 3.4390 1.0742 H 1 noname 0.0580 35 H8 3.8514 3.1189 -0.2398 H 1 noname 0.0580 36 H9 1.6128 4.5906 -0.3188 H 1 noname 0.2100 37 H10 3.5197 0.5493 -1.4590 H 1 noname 0.1316 38 H11 -1.6692 2.7521 -4.4586 H 1 noname 0.1300 39 H12 -1.6569 2.7228 -1.6561 H 1 noname 0.0483 40 H13 -0.9924 4.3523 -2.3398 H 1 noname 0.0483 41 H14 -2.4924 5.1395 -4.3859 H 1 noname 0.0626 42 H15 -4.7853 6.0121 -4.7604 H 1 noname 0.0622 43 H16 -6.6239 5.4264 -3.1806 H 1 noname 0.0623 44 H17 -6.1802 3.8861 -1.2730 H 1 noname 0.0650 45 H18 -3.9718 1.8435 -1.0350 H 1 noname 0.2182 46 H19 1.2038 1.1072 -7.9456 H 1 noname 0.1016 47 H20 3.9711 -0.0947 -5.5588 H 1 noname 0.0504 48 H21 3.2175 -1.9198 -6.7406 H 1 noname 0.0249 49 H22 2.4590 -0.9292 -8.0101 H 1 noname 0.0249 50 H23 4.2214 -1.1789 -8.0101 H 1 noname 0.0249 51 H24 4.9050 1.8933 -6.4275 H 1 noname 0.0249 52 H25 5.1556 0.7999 -7.8095 H 1 noname 0.0249 53 H26 3.7839 1.9342 -7.8095 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 12 17 ar 18 17 18 1 19 9 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 1 24 23 24 1 25 23 25 1 26 22 26 ar 27 19 26 ar 28 26 27 ar 29 7 27 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 2 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 5 36 1 39 6 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 18 45 1 48 21 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1