@MOLECULE HT2LIG000028 63 68 1 SMALL USER_CHARGES @ATOM 1 C1 -9.2267 -0.0871 -2.0432 C.3 1 UNK 0.0000 2 O2 -8.2770 0.9606 -2.1344 O.3 1 UNK 0.0000 3 C3 -8.6978 2.2368 -2.0593 C.2 1 UNK 0.0000 4 O4 -9.8796 2.5533 -1.9170 O.2 1 UNK 0.0000 5 C5 -7.5885 3.2267 -2.1666 C.ar 1 UNK 0.0000 6 C6 -7.8907 4.6060 -2.1215 C.ar 1 UNK 0.0000 7 C7 -6.8653 5.5639 -2.2236 C.ar 1 UNK 0.0000 8 C8 -5.5281 5.1513 -2.3664 C.ar 1 UNK 0.0000 9 C9 -5.2028 3.7812 -2.4055 C.ar 1 UNK 0.0000 10 N10 -3.8509 3.4327 -2.5373 N.pl3 1 UNK 0.0000 11 C11 -3.3598 2.1504 -2.0492 C.3 1 UNK 0.0000 12 C12 -3.1420 1.1405 -3.1937 C.3 1 UNK 0.0000 13 C13 -4.1349 1.0403 -4.3588 C.3 1 UNK 0.0000 14 O14 -3.3373 0.4691 -5.3926 O.3 1 UNK 0.0000 15 C15 -2.0251 0.6680 -5.2082 C.2 1 UNK 0.0000 16 O16 -1.1090 0.3294 -5.9541 O.2 1 UNK 0.0000 17 C17 -1.8458 1.4347 -3.9120 C.3 1 UNK 0.0000 18 C18 -0.6127 1.1923 -3.0248 C.3 1 UNK 0.0000 19 C19 -0.2622 -0.2814 -2.7934 C.ar 1 UNK 0.0000 20 C20 -0.8805 -1.0301 -1.7646 C.ar 1 UNK 0.0000 21 C21 -0.5446 -2.3814 -1.5840 C.ar 1 UNK 0.0000 22 O22 -1.1259 -3.1445 -0.6217 O.3 1 UNK 0.0000 23 C23 0.4159 -2.9882 -2.4052 C.ar 1 UNK 0.0000 24 O24 0.7277 -4.3008 -2.2078 O.3 1 UNK 0.0000 25 C25 1.0617 -2.2621 -3.4231 C.ar 1 UNK 0.0000 26 O26 2.0026 -2.9433 -4.1680 O.3 1 UNK 0.0000 27 C27 2.7117 -2.2179 -5.1624 C.3 1 UNK 0.0000 28 C28 0.7097 -0.9020 -3.6133 C.ar 1 UNK 0.0000 29 C29 -0.7863 1.9476 -1.7051 C.ar 1 UNK 0.0000 30 C30 0.3686 2.2097 -0.9273 C.ar 1 UNK 0.0000 31 C31 0.2144 2.9004 0.2827 C.ar 1 UNK 0.0000 32 O32 1.1650 3.2628 1.1804 O.3 1 UNK 0.0000 33 C33 0.4830 3.9257 2.2139 C.3 1 UNK 0.0000 34 O34 -0.8880 3.9638 1.9094 O.3 1 UNK 0.0000 35 C35 -1.0214 3.3213 0.7220 C.ar 1 UNK 0.0000 36 C36 -2.1871 3.0788 -0.0194 C.ar 1 UNK 0.0000 37 C37 -2.0753 2.3818 -1.2472 C.ar 1 UNK 0.0000 38 C38 -6.2390 2.8235 -2.3105 C.ar 1 UNK 0.0000 39 H39 -4.0784 1.7265 -1.3464 H 1 UNK 0.0000 40 H40 -3.0764 0.1476 -2.7496 H 1 UNK 0.0000 41 H41 -1.8513 2.4898 -4.1880 H 1 UNK 0.0000 42 H42 0.2372 1.6495 -3.5341 H 1 UNK 0.0000 43 H43 -9.9654 -0.0128 -2.8423 H 1 UNK 0.0000 44 H44 -8.7267 -1.0515 -2.1297 H 1 UNK 0.0000 45 H45 -9.7471 -0.0571 -1.0850 H 1 UNK 0.0000 46 H46 -8.9148 4.9350 -2.0076 H 1 UNK 0.0000 47 H47 -7.1044 6.6168 -2.1894 H 1 UNK 0.0000 48 H48 -4.7543 5.9015 -2.4393 H 1 UNK 0.0000 49 H49 -3.1869 4.1907 -2.4518 H 1 UNK 0.0000 50 H50 -4.4884 2.0204 -4.6803 H 1 UNK 0.0000 51 H51 -4.9962 0.4165 -4.1199 H 1 UNK 0.0000 52 H52 -1.6101 -0.5790 -1.1086 H 1 UNK 0.0000 53 H53 -0.7227 -4.0017 -0.7086 H 1 UNK 0.0000 54 H54 1.3816 -4.5345 -2.8538 H 1 UNK 0.0000 55 H55 3.4364 -2.8763 -5.6419 H 1 UNK 0.0000 56 H56 2.0414 -1.8435 -5.9375 H 1 UNK 0.0000 57 H57 3.2639 -1.3832 -4.7276 H 1 UNK 0.0000 58 H58 1.1692 -0.3163 -4.3948 H 1 UNK 0.0000 59 H59 1.3473 1.8839 -1.2483 H 1 UNK 0.0000 60 H60 0.6346 3.3911 3.1524 H 1 UNK 0.0000 61 H61 0.8658 4.9423 2.3120 H 1 UNK 0.0000 62 H62 -3.1461 3.4221 0.3406 H 1 UNK 0.0000 63 H63 -6.0071 1.7711 -2.3481 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 38 ar 9 5 6 ar 10 6 7 ar 11 6 46 1 12 7 8 ar 13 7 47 1 14 8 9 ar 15 8 48 1 16 9 10 1 17 9 38 ar 18 10 11 1 19 10 49 1 20 11 39 1 21 11 37 1 22 11 12 1 23 12 40 1 24 12 17 1 25 12 13 1 26 13 14 1 27 13 50 1 28 13 51 1 29 14 15 1 30 15 16 2 31 15 17 1 32 17 41 1 33 17 18 1 34 18 42 1 35 18 19 1 36 18 29 1 37 19 28 ar 38 19 20 ar 39 20 21 ar 40 20 52 1 41 21 22 1 42 21 23 ar 43 22 53 1 44 23 24 1 45 23 25 ar 46 24 54 1 47 25 26 1 48 25 28 ar 49 26 27 1 50 27 55 1 51 27 56 1 52 27 57 1 53 28 58 1 54 29 37 ar 55 29 30 ar 56 30 31 ar 57 30 59 1 58 31 35 ar 59 31 32 1 60 32 33 1 61 33 34 1 62 33 60 1 63 33 61 1 64 34 35 1 65 35 36 ar 66 36 37 ar 67 36 62 1 68 38 63 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT