@MOLECULE 127348 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7880 3.4208 -3.6890 O.2 1 noname -0.2494 2 C1 0.3786 3.0394 -3.4523 C.2 1 noname 0.1356 3 N1 0.7540 1.7229 -3.4519 N.3 1 noname -0.0933 4 N2 1.3958 3.8877 -3.1708 N.3 1 noname -0.1068 5 C2 -0.0388 0.5938 -3.7219 C.2 1 noname -0.0155 6 C3 2.0915 1.7804 -3.1785 C.2 1 noname 0.0673 7 C4 2.4725 3.1138 -2.9766 C.2 1 noname 0.0556 8 C5 -1.0717 0.6126 -4.7363 C.2 1 noname -0.0238 9 C6 0.2035 -0.6512 -3.0230 C.2 1 noname -0.0238 10 C7 3.1300 0.8043 -3.1710 C.2 1 noname 0.0565 11 C8 3.7840 3.5104 -2.6289 C.2 1 noname 0.0377 12 C9 -1.8025 -0.5678 -5.0900 C.2 1 noname -0.0413 13 C10 -0.4858 -1.8527 -3.3771 C.2 1 noname -0.0413 14 N3 3.0036 -0.3883 -3.7701 N.2 1 noname -0.2162 15 C11 4.4362 1.1787 -2.7143 C.2 1 noname 0.0280 16 N4 4.7025 2.5007 -2.4581 N.2 1 noname -0.2282 17 C12 -1.4743 -1.7836 -4.4086 C.2 1 noname -0.0393 18 C13 4.0036 -1.3014 -3.9021 C.2 1 noname 0.0261 19 C14 5.4834 0.2133 -2.6659 C.2 1 noname 0.0049 20 C15 -2.1792 -3.0061 -4.7831 C.3 1 noname 0.0766 21 C16 3.7386 -2.3409 -4.8628 C.2 1 noname -0.0106 22 C17 5.2565 -1.0560 -3.2452 C.2 1 noname -0.0018 23 C18 -1.4974 -3.6362 -5.7797 C.1 1 noname 0.0683 24 C19 -3.5861 -2.6545 -5.2709 C.3 1 noname -0.0426 25 C20 -2.2769 -3.9310 -3.5682 C.3 1 noname -0.0426 26 C21 2.7790 -2.1720 -5.9232 C.2 1 noname 0.0294 27 C22 4.4856 -3.5676 -4.8909 C.2 1 noname -0.0064 28 N5 -0.9227 -4.1673 -6.6197 N.1 1 noname -0.1923 29 N6 2.6271 -3.1536 -6.8806 N.2 1 noname -0.2195 30 C23 4.3375 -4.5838 -5.8777 C.2 1 noname 0.0114 31 C24 3.3670 -4.3209 -6.8800 C.2 1 noname 0.0652 32 O2 3.1623 -5.2320 -7.8550 O.3 1 noname -0.2437 33 C25 2.1543 -6.1446 -7.4459 C.3 1 noname 0.0440 34 H1 1.3589 4.8956 -3.1165 H 1 noname 0.1386 35 H2 -1.3064 1.5450 -5.2499 H 1 noname 0.0639 36 H3 0.9254 -0.6848 -2.2071 H 1 noname 0.0639 37 H4 4.0752 4.5526 -2.4976 H 1 noname 0.0857 38 H5 -2.5819 -0.5418 -5.8516 H 1 noname 0.0626 39 H6 -0.2641 -2.7944 -2.8750 H 1 noname 0.0626 40 H7 6.4396 0.4413 -2.1950 H 1 noname 0.0646 41 H8 6.0269 -1.8248 -3.1868 H 1 noname 0.0646 42 H9 -4.2380 -2.4916 -4.4128 H 1 noname 0.0250 43 H10 -3.5454 -1.7473 -5.8738 H 1 noname 0.0250 44 H11 -3.9770 -3.4742 -5.8738 H 1 noname 0.0250 45 H12 -2.2503 -4.9692 -3.8989 H 1 noname 0.0250 46 H13 -1.4380 -3.7413 -2.8987 H 1 noname 0.0250 47 H14 -3.2122 -3.7413 -3.0415 H 1 noname 0.0250 48 H15 2.1545 -1.2822 -6.0029 H 1 noname 0.0847 49 H16 5.2201 -3.7403 -4.1043 H 1 noname 0.0631 50 H17 4.9270 -5.5006 -5.8665 H 1 noname 0.0667 51 H18 2.1158 -6.1794 -6.3571 H 1 noname 0.0535 52 H19 1.1893 -5.8177 -7.8333 H 1 noname 0.0535 53 H20 2.3840 -7.1372 -7.8333 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 2 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 16 1 22 17 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 20 24 1 28 20 25 1 29 21 26 2 30 21 27 1 31 23 28 3 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 4 34 1 39 8 35 1 40 9 36 1 41 11 37 1 42 12 38 1 43 13 39 1 44 19 40 1 45 22 41 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 30 50 1 55 33 51 1 56 33 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1