@MOLECULE HT2LIG001204 58 61 1 SMALL USER_CHARGES @ATOM 1 C1 -5.3660 3.1512 -0.2820 C.3 1 UNK 0.0000 2 O2 -4.6733 1.9415 -0.5347 O.3 1 UNK 0.0000 3 C3 -3.6626 1.5947 0.2787 C.2 1 UNK 0.0000 4 O4 -3.2482 2.2785 1.2167 O.2 1 UNK 0.0000 5 C5 -3.0027 0.2689 -0.1321 C.3 1 UNK 0.0000 6 O6 -1.8702 -0.0177 0.6897 O.3 1 UNK 0.0000 7 C7 -1.0611 -1.0467 0.2104 C.3 1 UNK 0.0000 8 O8 0.1167 -1.2083 0.9433 O.3 1 UNK 0.0000 9 C9 1.2192 -0.5398 0.4553 C.ar 1 UNK 0.0000 10 C10 1.3062 0.8733 0.5023 C.ar 1 UNK 0.0000 11 O11 0.3109 1.5878 1.1037 O.3 1 UNK 0.0000 12 C12 2.4226 1.5585 -0.0384 C.ar 1 UNK 0.0000 13 C13 3.4834 0.7913 -0.5807 C.ar 1 UNK 0.0000 14 O14 4.5848 1.3985 -1.1182 O.3 1 UNK 0.0000 15 C15 3.4171 -0.6143 -0.5853 C.ar 1 UNK 0.0000 16 C16 2.2914 -1.2912 -0.0777 C.ar 1 UNK 0.0000 17 C17 2.2599 -2.7608 -0.1219 C.ar 1 UNK 0.0000 18 C18 3.0871 -3.5160 0.7362 C.ar 1 UNK 0.0000 19 C19 3.0704 -4.9236 0.6957 C.ar 1 UNK 0.0000 20 C20 2.2211 -5.5912 -0.2065 C.ar 1 UNK 0.0000 21 C21 1.3954 -4.8482 -1.0710 C.ar 1 UNK 0.0000 22 C22 1.4193 -3.4406 -1.0298 C.ar 1 UNK 0.0000 23 C23 2.4576 3.0382 -0.0338 C.ar 1 UNK 0.0000 24 C24 1.4296 3.7816 -0.6590 C.ar 1 UNK 0.0000 25 C25 1.4341 5.1894 -0.6330 C.ar 1 UNK 0.0000 26 C26 2.4763 5.8766 0.0156 C.ar 1 UNK 0.0000 27 C27 3.5119 5.1517 0.6337 C.ar 1 UNK 0.0000 28 C28 3.4994 3.7431 0.6092 C.ar 1 UNK 0.0000 29 C29 -1.8644 -2.3550 0.3163 C.3 1 UNK 0.0000 30 O30 -2.2035 -2.6137 1.6706 O.3 1 UNK 0.0000 31 C31 -3.1320 -2.2035 -0.5542 C.3 1 UNK 0.0000 32 O32 -3.9391 -3.3518 -0.4129 O.3 1 UNK 0.0000 33 C33 -3.9496 -0.9580 -0.1578 C.3 1 UNK 0.0000 34 O34 -4.5438 -1.2075 1.1082 O.3 1 UNK 0.0000 35 H35 -2.6379 0.4382 -1.1457 H 1 UNK 0.0000 36 H36 -0.8005 -0.8442 -0.8322 H 1 UNK 0.0000 37 H37 -1.2470 -3.1744 -0.0527 H 1 UNK 0.0000 38 H38 -2.8376 -2.1230 -1.6021 H 1 UNK 0.0000 39 H39 -4.7523 -0.7929 -0.8789 H 1 UNK 0.0000 40 H40 -6.1607 3.2858 -1.0151 H 1 UNK 0.0000 41 H41 -5.8149 3.1399 0.7120 H 1 UNK 0.0000 42 H42 -4.6912 4.0059 -0.3484 H 1 UNK 0.0000 43 H43 0.5152 2.5076 1.1913 H 1 UNK 0.0000 44 H44 5.2270 0.8047 -1.4749 H 1 UNK 0.0000 45 H45 4.2291 -1.1959 -0.9958 H 1 UNK 0.0000 46 H46 3.7357 -3.0108 1.4375 H 1 UNK 0.0000 47 H47 3.7050 -5.4907 1.3618 H 1 UNK 0.0000 48 H48 2.2021 -6.6713 -0.2339 H 1 UNK 0.0000 49 H49 0.7429 -5.3598 -1.7644 H 1 UNK 0.0000 50 H50 0.7881 -2.8790 -1.7018 H 1 UNK 0.0000 51 H51 0.6238 3.2654 -1.1616 H 1 UNK 0.0000 52 H52 0.6377 5.7415 -1.1111 H 1 UNK 0.0000 53 H53 2.4835 6.9570 0.0353 H 1 UNK 0.0000 54 H54 4.3176 5.6750 1.1278 H 1 UNK 0.0000 55 H55 4.2996 3.1948 1.0854 H 1 UNK 0.0000 56 H56 -1.4472 -2.3420 2.1787 H 1 UNK 0.0000 57 H57 -4.2624 -3.3141 0.4808 H 1 UNK 0.0000 58 H58 -3.8305 -1.4993 1.6754 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 35 1 9 5 33 1 10 5 6 1 11 6 7 1 12 7 36 1 13 7 8 1 14 7 29 1 15 8 9 1 16 9 16 ar 17 9 10 ar 18 10 11 1 19 10 12 ar 20 11 43 1 21 12 13 ar 22 12 23 1 23 13 14 1 24 13 15 ar 25 14 44 1 26 15 16 ar 27 15 45 1 28 16 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 46 1 33 19 20 ar 34 19 47 1 35 20 21 ar 36 20 48 1 37 21 22 ar 38 21 49 1 39 22 50 1 40 23 28 ar 41 23 24 ar 42 24 25 ar 43 24 51 1 44 25 26 ar 45 25 52 1 46 26 27 ar 47 26 53 1 48 27 28 ar 49 27 54 1 50 28 55 1 51 29 37 1 52 29 30 1 53 29 31 1 54 30 56 1 55 31 38 1 56 31 32 1 57 31 33 1 58 32 57 1 59 33 39 1 60 33 34 1 61 34 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT