@MOLECULE HT2LIG000016 60 65 1 SMALL USER_CHARGES @ATOM 1 C1 -0.1930 5.0935 -4.6891 C.3 1 UNK 0.0000 2 O2 -0.1622 3.8079 -4.0873 O.3 1 UNK 0.0000 3 C3 0.8051 3.5277 -3.1427 C.ar 1 UNK 0.0000 4 C4 0.4958 2.4739 -2.2629 C.ar 1 UNK 0.0000 5 C5 1.3684 2.1024 -1.2171 C.ar 1 UNK 0.0000 6 C6 2.5991 2.7756 -1.0818 C.ar 1 UNK 0.0000 7 C7 2.9555 3.8134 -1.9746 C.ar 1 UNK 0.0000 8 O8 4.1477 4.5090 -1.9208 O.3 1 UNK 0.0000 9 C9 5.0791 4.1599 -0.9063 C.3 1 UNK 0.0000 10 C10 2.0587 4.1861 -2.9964 C.ar 1 UNK 0.0000 11 O11 2.4892 5.1818 -3.8226 O.3 1 UNK 0.0000 12 C12 1.0069 0.9847 -0.2337 C.3 1 UNK 0.0000 13 C13 0.1377 1.4283 0.9555 C.3 1 UNK 0.0000 14 C14 -1.3022 1.6658 0.5612 C.3 1 UNK 0.0000 15 C15 -1.8286 2.4803 1.7496 C.3 1 UNK 0.0000 16 O16 -0.6863 3.2438 2.1287 O.3 1 UNK 0.0000 17 C17 0.4666 2.6950 1.7222 C.2 1 UNK 0.0000 18 O18 1.6035 3.1033 1.9462 O.2 1 UNK 0.0000 19 C19 -1.9704 0.3390 0.1486 C.3 1 UNK 0.0000 20 N20 -2.3449 -0.4660 1.3047 N.pl3 1 UNK 0.0000 21 C21 -3.6754 -0.5345 1.7399 C.ar 1 UNK 0.0000 22 C22 -4.0666 -1.6666 2.4844 C.ar 1 UNK 0.0000 23 C23 -5.3915 -1.7992 2.9420 C.ar 1 UNK 0.0000 24 C24 -6.3365 -0.7963 2.6621 C.ar 1 UNK 0.0000 25 F25 -7.6095 -0.9240 3.1014 F 1 UNK 0.0000 26 C26 -5.9549 0.3410 1.9278 C.ar 1 UNK 0.0000 27 C27 -4.6298 0.4750 1.4690 C.ar 1 UNK 0.0000 28 C28 -1.0588 -0.4909 -0.7601 C.ar 1 UNK 0.0000 29 C29 -1.6327 -1.6046 -1.4206 C.ar 1 UNK 0.0000 30 C30 -0.8105 -2.3962 -2.2346 C.ar 1 UNK 0.0000 31 O31 -1.1373 -3.5018 -2.9498 O.3 1 UNK 0.0000 32 C32 0.0464 -3.9088 -3.5874 C.3 1 UNK 0.0000 33 O33 1.0847 -3.0325 -3.2316 O.3 1 UNK 0.0000 34 C34 0.5264 -2.1137 -2.4038 C.ar 1 UNK 0.0000 35 C35 1.1334 -1.0216 -1.7684 C.ar 1 UNK 0.0000 36 C36 0.3365 -0.2007 -0.9328 C.ar 1 UNK 0.0000 37 H37 1.9418 0.6080 0.1850 H 1 UNK 0.0000 38 H38 -2.8569 0.5667 -0.4458 H 1 UNK 0.0000 39 H39 0.5573 5.1818 -5.4752 H 1 UNK 0.0000 40 H40 -0.0527 5.8896 -3.9562 H 1 UNK 0.0000 41 H41 -1.1673 5.2466 -5.1524 H 1 UNK 0.0000 42 H42 -0.4430 1.9573 -2.3968 H 1 UNK 0.0000 43 H43 3.2562 2.4839 -0.2768 H 1 UNK 0.0000 44 H44 5.4020 3.1221 -1.0020 H 1 UNK 0.0000 45 H45 5.9644 4.7889 -0.9979 H 1 UNK 0.0000 46 H46 4.6627 4.3190 0.0896 H 1 UNK 0.0000 47 H47 3.3549 5.4325 -3.5281 H 1 UNK 0.0000 48 H48 -2.6691 3.1183 1.4767 H 1 UNK 0.0000 49 H49 -2.1256 1.8429 2.5832 H 1 UNK 0.0000 50 H50 -1.7850 -1.3000 1.4278 H 1 UNK 0.0000 51 H51 -3.3546 -2.4466 2.7115 H 1 UNK 0.0000 52 H52 -5.6864 -2.6696 3.5088 H 1 UNK 0.0000 53 H53 -6.6835 1.1104 1.7196 H 1 UNK 0.0000 54 H54 -4.3694 1.3646 0.9169 H 1 UNK 0.0000 55 H55 -2.6778 -1.8484 -1.2971 H 1 UNK 0.0000 56 H56 -0.0944 -3.8874 -4.6689 H 1 UNK 0.0000 57 H57 0.3009 -4.9229 -3.2760 H 1 UNK 0.0000 58 H58 2.1831 -0.8169 -1.9192 H 1 UNK 0.0000 59 H59 0.1542 0.6262 1.6937 H 1 UNK 0.0000 60 H60 -1.3228 2.3270 -0.3046 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 42 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 43 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 44 1 18 9 45 1 19 9 46 1 20 10 11 1 21 11 47 1 22 12 37 1 23 12 36 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 48 1 33 15 49 1 34 16 17 1 35 17 18 2 36 19 38 1 37 19 20 1 38 19 28 1 39 20 21 1 40 20 50 1 41 21 27 ar 42 21 22 ar 43 22 23 ar 44 22 51 1 45 23 24 ar 46 23 52 1 47 24 25 1 48 24 26 ar 49 26 27 ar 50 26 53 1 51 27 54 1 52 28 36 ar 53 28 29 ar 54 29 30 ar 55 29 55 1 56 30 34 ar 57 30 31 1 58 31 32 1 59 32 33 1 60 32 56 1 61 32 57 1 62 33 34 1 63 34 35 ar 64 35 36 ar 65 35 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT