@MOLECULE 71242808 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 10.4843 0.3334 7.4503 O.3 1 noname -0.2177 2 O2 10.7696 -0.1395 5.2669 O.2 1 noname -0.2544 3 N1 7.7621 -2.5270 0.9918 N.3 1 noname -0.1344 4 N2 5.7365 -1.4664 -1.9055 N.3 1 noname -0.3060 5 C1 6.7851 -2.0952 -1.0684 C.3 1 noname 0.0217 6 C2 8.2332 -1.6445 -1.2085 C.3 1 noname -0.0232 7 C3 6.6136 -1.8217 0.4341 C.3 1 noname 0.0186 8 C4 8.8633 -2.0975 0.1217 C.3 1 noname 0.0047 9 C5 4.3583 -2.0064 -1.6621 C.3 1 noname 0.0301 10 C6 7.9863 -2.0976 2.2412 C.2 1 noname -0.0336 11 C7 3.4074 -1.1174 -2.4066 C.2 1 noname -0.0334 12 C8 4.1424 -3.5497 -1.7282 C.3 1 noname -0.0455 13 C9 8.5456 -2.9555 3.1811 C.2 1 noname -0.0655 14 C10 7.6598 -0.7943 2.5973 C.2 1 noname -0.0655 15 C11 2.8929 0.1160 -1.8500 C.2 1 noname -0.0333 16 C12 2.9861 -1.5030 -3.7178 C.2 1 noname -0.0471 17 C13 1.8957 0.8541 -2.6093 C.2 1 noname -0.0386 18 C14 8.7782 -2.5100 4.4770 C.2 1 noname -0.0574 19 C15 7.8924 -0.3488 3.8932 C.2 1 noname -0.0574 20 C16 8.4516 -1.2067 4.8331 C.2 1 noname -0.0811 21 C17 3.2972 0.6554 -0.5798 C.2 1 noname -0.0450 22 C18 2.0220 -0.7854 -4.4413 C.2 1 noname -0.0540 23 C19 1.4643 0.3822 -3.8754 C.2 1 noname -0.0468 24 C20 1.3241 2.0674 -2.1261 C.2 1 noname -0.0472 25 C21 8.6960 -0.7388 6.1944 C.3 1 noname 0.0586 26 C22 2.7217 1.8698 -0.0909 C.2 1 noname -0.0565 27 C23 1.7470 2.5621 -0.8608 C.2 1 noname -0.0569 28 C24 10.0365 -0.1666 6.2790 C.2 1 noname 0.1371 29 H1 6.7955 -3.1563 -1.3319 H 1 noname 0.0478 30 H2 8.2703 -0.5572 -1.2765 H 1 noname 0.0296 31 H3 8.7313 -2.0581 -2.0854 H 1 noname 0.0296 32 H4 5.6941 -2.2895 0.7859 H 1 noname 0.0450 33 H5 6.6285 -0.7546 0.6559 H 1 noname 0.0450 34 H6 9.3836 -1.2575 0.5820 H 1 noname 0.0435 35 H7 9.5634 -2.9264 0.0174 H 1 noname 0.0435 36 H8 5.9765 -1.5776 -2.8927 H 1 noname 0.1231 37 H9 4.1541 -1.8643 -0.6089 H 1 noname 0.0513 38 H10 3.0953 -3.7788 -1.5303 H 1 noname 0.0250 39 H11 4.4125 -3.9122 -2.7200 H 1 noname 0.0250 40 H12 4.7684 -4.0365 -0.9804 H 1 noname 0.0250 41 H13 8.7852 -3.9119 2.9198 H 1 noname 0.0639 42 H14 7.2494 -0.1648 1.9075 H 1 noname 0.0639 43 H15 3.4024 -2.3313 -4.1432 H 1 noname 0.0626 44 H16 9.1886 -3.1396 5.1668 H 1 noname 0.0626 45 H17 7.6528 0.6076 4.1545 H 1 noname 0.0626 46 H18 3.9997 0.1683 -0.0235 H 1 noname 0.0629 47 H19 1.7275 -1.1029 -5.3648 H 1 noname 0.0622 48 H20 0.7420 0.8925 -4.3836 H 1 noname 0.0629 49 H21 0.6271 2.5700 -2.6756 H 1 noname 0.0629 50 H22 7.9594 0.0211 6.4551 H 1 noname 0.0422 51 H23 8.6143 -1.5767 6.8867 H 1 noname 0.0422 52 H24 3.0117 2.2409 0.8139 H 1 noname 0.0622 53 H25 1.3445 3.4272 -0.5002 H 1 noname 0.0622 54 H26 11.4414 0.3094 7.6594 H 1 noname 0.2213 @BOND 1 1 28 1 2 1 54 1 3 2 28 2 4 3 7 1 5 3 8 1 6 3 10 1 7 5 4 1 8 9 4 1 9 4 36 1 10 5 6 1 11 5 7 1 12 5 29 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 32 1 17 7 33 1 18 8 34 1 19 8 35 1 20 9 11 1 21 9 12 1 22 9 37 1 23 10 13 2 24 10 14 1 25 11 15 1 26 11 16 2 27 12 38 1 28 12 39 1 29 12 40 1 30 13 18 1 31 13 41 1 32 14 19 2 33 14 42 1 34 15 17 1 35 15 21 2 36 16 22 1 37 16 43 1 38 17 23 1 39 17 24 2 40 18 20 2 41 18 44 1 42 19 20 1 43 19 45 1 44 20 25 1 45 21 26 1 46 21 46 1 47 22 23 2 48 22 47 1 49 23 48 1 50 24 27 1 51 24 49 1 52 25 28 1 53 25 50 1 54 25 51 1 55 26 27 2 56 26 52 1 57 27 53 1 @SUBSTRUCTURE 1 noname 1