@MOLECULE HT2LIG000013 60 64 1 SMALL USER_CHARGES @ATOM 1 C1 -13.1486 -2.9729 -0.8981 C.3 1 UNK 0.0000 2 O2 -12.5708 -3.7349 0.1526 O.3 1 UNK 0.0000 3 C3 -13.3469 -3.9903 1.2662 C.ar 1 UNK 0.0000 4 C4 -14.6233 -3.4242 1.4904 C.ar 1 UNK 0.0000 5 C5 -15.3601 -3.7461 2.6474 C.ar 1 UNK 0.0000 6 C6 -14.7962 -4.6305 3.5932 C.ar 1 UNK 0.0000 7 C7 -13.5335 -5.2195 3.3937 C.ar 1 UNK 0.0000 8 O8 -13.1262 -6.0832 4.3914 O.3 1 UNK 0.0000 9 C9 -12.1176 -7.0430 4.1163 C.3 1 UNK 0.0000 10 C10 -12.8052 -4.8767 2.2192 C.ar 1 UNK 0.0000 11 O11 -11.5590 -5.3522 1.9360 O.3 1 UNK 0.0000 12 C12 -16.7542 -3.1404 2.8478 C.3 1 UNK 0.0000 13 C13 -17.9009 -3.9766 2.2514 C.3 1 UNK 0.0000 14 C14 -18.1853 -5.2103 3.0737 C.3 1 UNK 0.0000 15 C15 -18.9720 -6.0984 2.1049 C.3 1 UNK 0.0000 16 O16 -18.3964 -5.7555 0.8471 O.3 1 UNK 0.0000 17 C17 -17.7957 -4.5560 0.8520 C.2 1 UNK 0.0000 18 O18 -17.2736 -3.9869 -0.1043 O.2 1 UNK 0.0000 19 C19 -18.7559 -4.8230 4.4499 C.3 1 UNK 0.0000 20 N20 -20.1517 -4.4229 4.3268 N.3 1 UNK 0.0000 21 C21 -21.0944 -5.4864 4.6637 C.3 1 UNK 0.0000 22 C22 -21.2663 -5.6414 6.1859 C.3 1 UNK 0.0000 23 C23 -22.3046 -6.7095 6.5590 C.3 1 UNK 0.0000 24 O24 -21.8344 -7.9863 6.1751 O.3 1 UNK 0.0000 25 C25 -17.9717 -3.6660 5.0774 C.ar 1 UNK 0.0000 26 C26 -18.2001 -3.3800 6.4457 C.ar 1 UNK 0.0000 27 C27 -17.5141 -2.3054 7.0288 C.ar 1 UNK 0.0000 28 O28 -17.5784 -1.8509 8.3054 O.3 1 UNK 0.0000 29 C29 -16.6926 -0.7623 8.3690 C.3 1 UNK 0.0000 30 O30 -16.1132 -0.5667 7.1047 O.3 1 UNK 0.0000 31 C31 -16.6335 -1.5318 6.3057 C.ar 1 UNK 0.0000 32 C32 -16.3772 -1.7819 4.9504 C.ar 1 UNK 0.0000 33 C33 -17.0516 -2.8599 4.3251 C.ar 1 UNK 0.0000 34 H34 -16.7633 -2.1747 2.3394 H 1 UNK 0.0000 35 H35 -18.6675 -5.6807 5.1194 H 1 UNK 0.0000 36 H36 -14.0674 -3.4321 -1.2669 H 1 UNK 0.0000 37 H37 -12.4491 -2.9218 -1.7321 H 1 UNK 0.0000 38 H38 -13.3581 -1.9507 -0.5806 H 1 UNK 0.0000 39 H39 -15.0658 -2.7481 0.7744 H 1 UNK 0.0000 40 H40 -15.3393 -4.8843 4.4916 H 1 UNK 0.0000 41 H41 -12.2919 -7.5559 3.1694 H 1 UNK 0.0000 42 H42 -12.1242 -7.7991 4.9009 H 1 UNK 0.0000 43 H43 -11.1263 -6.5897 4.1122 H 1 UNK 0.0000 44 H44 -11.2948 -4.9633 1.1127 H 1 UNK 0.0000 45 H45 -18.8638 -7.1597 2.3291 H 1 UNK 0.0000 46 H46 -20.0323 -5.8470 2.0864 H 1 UNK 0.0000 47 H47 -20.3119 -3.5817 4.8665 H 1 UNK 0.0000 48 H48 -22.0596 -5.2342 4.2227 H 1 UNK 0.0000 49 H49 -20.7898 -6.4333 4.2150 H 1 UNK 0.0000 50 H50 -20.3180 -5.8933 6.6612 H 1 UNK 0.0000 51 H51 -21.5796 -4.6877 6.6121 H 1 UNK 0.0000 52 H52 -22.4760 -6.7041 7.6363 H 1 UNK 0.0000 53 H53 -23.2626 -6.5052 6.0778 H 1 UNK 0.0000 54 H54 -22.4622 -8.6425 6.4429 H 1 UNK 0.0000 55 H55 -18.8865 -3.9691 7.0342 H 1 UNK 0.0000 56 H56 -15.9104 -0.9699 9.1002 H 1 UNK 0.0000 57 H57 -17.2353 0.1356 8.6664 H 1 UNK 0.0000 58 H58 -15.6745 -1.1683 4.4061 H 1 UNK 0.0000 59 H59 -18.7987 -3.3580 2.2501 H 1 UNK 0.0000 60 H60 -17.2427 -5.7263 3.2566 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 39 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 40 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 41 1 18 9 42 1 19 9 43 1 20 10 11 1 21 11 44 1 22 12 34 1 23 12 33 1 24 12 13 1 25 13 17 1 26 13 14 1 27 13 59 1 28 14 15 1 29 14 19 1 30 14 60 1 31 15 16 1 32 15 45 1 33 15 46 1 34 16 17 1 35 17 18 2 36 19 35 1 37 19 20 1 38 19 25 1 39 20 21 1 40 20 47 1 41 21 22 1 42 21 48 1 43 21 49 1 44 22 23 1 45 22 50 1 46 22 51 1 47 23 24 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 55 1 55 27 31 ar 56 27 28 1 57 28 29 1 58 29 30 1 59 29 56 1 60 29 57 1 61 30 31 1 62 31 32 ar 63 32 33 ar 64 32 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT