@MOLECULE 71586997 67 66 1 SMALL USER_CHARGES @ATOM 1 O1 7.2240 -6.0363 0.6693 O.2 1 noname -0.2941 2 O2 4.7627 -2.0016 -2.8298 O.3 1 noname -0.2147 3 O3 7.6885 -3.0429 2.5057 O.3 1 noname -0.2147 4 O4 4.0674 -3.3858 -1.1950 O.2 1 noname -0.2505 5 O5 8.6036 -1.4018 1.2640 O.2 1 noname -0.2505 6 N1 6.9318 -3.9523 -0.2723 N.3 1 noname -0.0562 7 C1 2.0877 -2.9790 -0.2014 C.3 1 noname -0.0533 8 C2 0.5759 -3.1331 -0.0866 C.3 1 noname -0.0530 9 C3 2.6518 -4.3647 0.1628 C.3 1 noname -0.0528 10 C4 -6.7912 -2.1436 2.8576 C.3 1 noname -0.0533 11 C5 -6.0194 -2.6189 1.6308 C.3 1 noname -0.0530 12 C6 -0.0813 -1.8588 -0.5720 C.3 1 noname -0.0498 13 C7 -7.5828 -3.3170 3.4317 C.3 1 noname -0.0533 14 C8 -5.2396 -1.4297 1.0857 C.3 1 noname -0.0498 15 C9 3.9786 -4.4003 0.9627 C.3 1 noname -0.0450 16 C10 -1.5817 -2.0318 -0.3729 C.3 1 noname -0.0350 17 C11 -8.3636 -2.8486 4.6604 C.3 1 noname -0.0535 18 C12 -4.5836 -1.8674 -0.2226 C.3 1 noname -0.0350 19 C13 4.9459 -5.5011 0.4370 C.3 1 noname 0.0214 20 C14 -9.1560 -4.0231 5.2383 C.3 1 noname -0.0561 21 C15 -2.3699 -0.8872 -0.8045 C.2 1 noname -0.0885 22 C16 -3.7062 -0.8254 -0.7234 C.2 1 noname -0.0885 23 C17 6.4029 -5.1353 0.3073 C.2 1 noname 0.0475 24 C18 -9.9374 -3.5553 6.4677 C.3 1 noname -0.0654 25 C19 8.2418 -3.4962 0.1049 C.3 1 noname 0.0924 26 C20 6.4583 -3.0954 -1.3571 C.3 1 noname 0.0924 27 C21 8.1868 -2.5777 1.3404 C.2 1 noname 0.1425 28 C22 5.0135 -2.8319 -1.7954 C.2 1 noname 0.1425 29 H1 2.3512 -2.7387 -1.2314 H 1 noname 0.0266 30 H2 2.4802 -2.1835 0.4320 H 1 noname 0.0266 31 H3 0.2479 -3.9691 -0.7044 H 1 noname 0.0267 32 H4 0.2738 -3.3527 0.9374 H 1 noname 0.0267 33 H5 1.8920 -4.9382 0.6938 H 1 noname 0.0267 34 H6 2.7903 -4.9319 -0.7576 H 1 noname 0.0267 35 H7 -7.4784 -1.3483 2.5688 H 1 noname 0.0266 36 H8 -6.1255 -1.7092 3.6034 H 1 noname 0.0266 37 H9 -6.7206 -2.9712 0.8743 H 1 noname 0.0267 38 H10 -5.3291 -3.4266 1.8742 H 1 noname 0.0267 39 H11 0.1311 -1.7215 -1.6322 H 1 noname 0.0270 40 H12 0.2489 -0.9861 -0.0085 H 1 noname 0.0270 41 H13 -8.2783 -3.6889 2.6793 H 1 noname 0.0266 42 H14 -6.9229 -4.1356 3.7191 H 1 noname 0.0266 43 H15 -5.9248 -0.6047 0.8904 H 1 noname 0.0270 44 H16 -4.4997 -1.0677 1.7995 H 1 noname 0.0270 45 H17 3.7631 -4.5788 2.0162 H 1 noname 0.0271 46 H18 4.5010 -3.4481 0.8699 H 1 noname 0.0271 47 H19 -1.9178 -2.9243 -0.9008 H 1 noname 0.0309 48 H20 -1.8207 -2.2051 0.6764 H 1 noname 0.0309 49 H21 -9.0509 -2.0531 4.3726 H 1 noname 0.0266 50 H22 -7.6946 -2.4586 5.4275 H 1 noname 0.0266 51 H23 -5.3552 -2.0795 -0.9628 H 1 noname 0.0309 52 H24 -3.9620 -2.7263 0.0305 H 1 noname 0.0309 53 H25 4.5803 -5.8806 -0.5171 H 1 noname 0.0361 54 H26 4.8669 -6.3922 1.0598 H 1 noname 0.0361 55 H27 -9.8511 -4.3973 4.4867 H 1 noname 0.0264 56 H28 -8.4687 -4.8187 5.5257 H 1 noname 0.0264 57 H29 -1.8983 -0.0883 -1.1896 H 1 noname 0.0572 58 H30 -4.1544 0.0045 -1.0480 H 1 noname 0.0572 59 H31 -10.5019 -4.3919 6.8794 H 1 noname 0.0230 60 H32 -10.6247 -2.7596 6.1803 H 1 noname 0.0230 61 H33 -9.2423 -3.1811 7.2193 H 1 noname 0.0230 62 H34 8.6929 -2.9576 -0.7285 H 1 noname 0.0544 63 H35 8.7763 -4.3884 0.4309 H 1 noname 0.0544 64 H36 7.0117 -2.1564 -1.3463 H 1 noname 0.0544 65 H37 6.9507 -3.4827 -2.2491 H 1 noname 0.0544 66 H38 3.9288 -1.4873 -2.8544 H 1 noname 0.2213 67 H39 7.2465 -2.4296 3.1292 H 1 noname 0.2213 @BOND 1 1 23 2 2 2 28 1 3 2 66 1 4 3 27 1 5 3 67 1 6 4 28 2 7 5 27 2 8 6 23 1 9 6 25 1 10 6 26 1 11 7 8 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 12 1 16 8 31 1 17 8 32 1 18 9 15 1 19 9 33 1 20 9 34 1 21 10 11 1 22 10 13 1 23 10 35 1 24 10 36 1 25 11 14 1 26 11 37 1 27 11 38 1 28 12 16 1 29 12 39 1 30 12 40 1 31 13 17 1 32 13 41 1 33 13 42 1 34 14 18 1 35 14 43 1 36 14 44 1 37 15 19 1 38 15 45 1 39 15 46 1 40 16 21 1 41 16 47 1 42 16 48 1 43 17 20 1 44 17 49 1 45 17 50 1 46 18 22 1 47 18 51 1 48 18 52 1 49 19 23 1 50 19 53 1 51 19 54 1 52 20 24 1 53 20 55 1 54 20 56 1 55 21 22 2 56 21 57 1 57 22 58 1 58 24 59 1 59 24 60 1 60 24 61 1 61 25 27 1 62 25 62 1 63 25 63 1 64 26 28 1 65 26 64 1 66 26 65 1 @SUBSTRUCTURE 1 noname 1