@MOLECULE HT2LIG000009 60 64 1 SMALL USER_CHARGES @ATOM 1 C1 -24.3715 9.6439 -0.6347 C.3 1 UNK 0.0000 2 O2 -23.4868 8.8442 0.1295 O.3 1 UNK 0.0000 3 C3 -22.1851 9.3952 0.2235 C.3 1 UNK 0.0000 4 C4 -21.3274 8.4749 1.1003 C.3 1 UNK 0.0000 5 N5 -21.0799 7.1939 0.4300 N.3 1 UNK 0.0000 6 C6 -20.3581 6.1296 1.1405 C.3 1 UNK 0.0000 7 C7 -18.9160 6.4886 1.5517 C.3 1 UNK 0.0000 8 C8 -18.0304 7.3998 0.6979 C.3 1 UNK 0.0000 9 O9 -17.0623 7.8439 1.6459 O.3 1 UNK 0.0000 10 C10 -17.4613 7.7103 2.9228 C.2 1 UNK 0.0000 11 O11 -16.8455 8.0489 3.9302 O.2 1 UNK 0.0000 12 C12 -18.8560 7.1127 2.9244 C.3 1 UNK 0.0000 13 C13 -19.2994 6.1330 4.0238 C.3 1 UNK 0.0000 14 C14 -18.3003 5.0108 4.3260 C.ar 1 UNK 0.0000 15 C15 -18.3534 3.7716 3.6473 C.ar 1 UNK 0.0000 16 C16 -17.4167 2.7479 3.9279 C.ar 1 UNK 0.0000 17 O17 -17.4020 1.5238 3.2912 O.3 1 UNK 0.0000 18 C18 -18.3249 1.2981 2.2377 C.3 1 UNK 0.0000 19 C19 -16.4322 2.9851 4.9115 C.ar 1 UNK 0.0000 20 O20 -15.5067 2.0325 5.2176 O.3 1 UNK 0.0000 21 C21 -16.3605 4.2096 5.6022 C.ar 1 UNK 0.0000 22 O22 -15.3476 4.3388 6.5315 O.3 1 UNK 0.0000 23 C23 -15.1715 5.6069 7.1474 C.3 1 UNK 0.0000 24 C24 -17.3068 5.2180 5.3059 C.ar 1 UNK 0.0000 25 C25 -20.6912 5.5982 3.6719 C.ar 1 UNK 0.0000 26 C26 -21.4990 5.0973 4.7226 C.ar 1 UNK 0.0000 27 C27 -22.7793 4.6201 4.4095 C.ar 1 UNK 0.0000 28 O28 -23.7204 4.1065 5.2408 O.3 1 UNK 0.0000 29 C29 -24.8215 3.7947 4.4263 C.3 1 UNK 0.0000 30 O30 -24.5135 4.1159 3.0943 O.3 1 UNK 0.0000 31 C31 -23.2567 4.6261 3.1176 C.ar 1 UNK 0.0000 32 C32 -22.4849 5.1079 2.0508 C.ar 1 UNK 0.0000 33 C33 -21.1847 5.6007 2.3223 C.ar 1 UNK 0.0000 34 H34 -20.2792 5.2868 0.4514 H 1 UNK 0.0000 35 H35 -18.3802 5.5403 1.6082 H 1 UNK 0.0000 36 H36 -19.4150 6.7138 4.9405 H 1 UNK 0.0000 37 H37 -24.0164 9.7577 -1.6595 H 1 UNK 0.0000 38 H38 -25.3530 9.1713 -0.6698 H 1 UNK 0.0000 39 H39 -24.4916 10.6336 -0.1926 H 1 UNK 0.0000 40 H40 -22.2391 10.3848 0.6795 H 1 UNK 0.0000 41 H41 -21.7414 9.5145 -0.7661 H 1 UNK 0.0000 42 H42 -21.8196 8.3178 2.0617 H 1 UNK 0.0000 43 H43 -20.3893 8.9887 1.3053 H 1 UNK 0.0000 44 H44 -20.8582 7.2747 -0.5571 H 1 UNK 0.0000 45 H45 -17.5675 6.8658 -0.1325 H 1 UNK 0.0000 46 H46 -18.5717 8.2583 0.3024 H 1 UNK 0.0000 47 H47 -19.3548 1.3309 2.5955 H 1 UNK 0.0000 48 H48 -18.1526 0.3075 1.8163 H 1 UNK 0.0000 49 H49 -18.1956 2.0246 1.4342 H 1 UNK 0.0000 50 H50 -14.9453 2.3817 5.8951 H 1 UNK 0.0000 51 H51 -14.9923 6.3892 6.4079 H 1 UNK 0.0000 52 H52 -14.3029 5.5718 7.8047 H 1 UNK 0.0000 53 H53 -16.0343 5.8777 7.7573 H 1 UNK 0.0000 54 H54 -17.2788 6.1706 5.8130 H 1 UNK 0.0000 55 H55 -25.0473 2.7307 4.5045 H 1 UNK 0.0000 56 H56 -25.6885 4.3728 4.7482 H 1 UNK 0.0000 57 H57 -22.8829 5.1164 1.0469 H 1 UNK 0.0000 58 H58 -19.1240 3.6184 2.9085 H 1 UNK 0.0000 59 H59 -21.1453 5.0784 5.7430 H 1 UNK 0.0000 60 H60 -19.5372 7.9600 2.9608 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 3 4 1 7 3 40 1 8 3 41 1 9 4 5 1 10 4 42 1 11 4 43 1 12 5 6 1 13 5 44 1 14 6 34 1 15 6 33 1 16 6 7 1 17 7 35 1 18 7 12 1 19 7 8 1 20 8 9 1 21 8 45 1 22 8 46 1 23 9 10 1 24 10 11 2 25 10 12 1 26 12 13 1 27 12 60 1 28 13 36 1 29 13 14 1 30 13 25 1 31 14 24 ar 32 14 15 ar 33 15 16 ar 34 15 58 1 35 16 17 1 36 16 19 ar 37 17 18 1 38 18 47 1 39 18 48 1 40 18 49 1 41 19 20 1 42 19 21 ar 43 20 50 1 44 21 22 1 45 21 24 ar 46 22 23 1 47 23 51 1 48 23 52 1 49 23 53 1 50 24 54 1 51 25 33 ar 52 25 26 ar 53 26 27 ar 54 26 59 1 55 27 31 ar 56 27 28 1 57 28 29 1 58 29 30 1 59 29 55 1 60 29 56 1 61 30 31 1 62 31 32 ar 63 32 33 ar 64 32 57 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT