@MOLECULE HT2LIG000002 49 53 1 SMALL USER_CHARGES @ATOM 1 C1 -0.2137 -1.3218 7.4101 C.3 1 UNK 0.0000 2 O2 -0.3122 -0.0141 6.8695 O.3 1 UNK 0.0000 3 C3 -0.4273 0.1257 5.5015 C.ar 1 UNK 0.0000 4 C4 -0.5773 -0.9618 4.6080 C.ar 1 UNK 0.0000 5 C5 -0.6664 -0.7487 3.2131 C.ar 1 UNK 0.0000 6 C6 -0.6257 0.5697 2.7125 C.ar 1 UNK 0.0000 7 C7 -0.4886 1.6719 3.5886 C.ar 1 UNK 0.0000 8 O8 -0.4377 2.9903 3.1828 O.3 1 UNK 0.0000 9 C9 -0.4840 3.2591 1.7890 C.3 1 UNK 0.0000 10 C10 -0.3917 1.4339 4.9727 C.ar 1 UNK 0.0000 11 O11 -0.2552 2.5147 5.7917 O.3 1 UNK 0.0000 12 C12 -0.8184 -1.9176 2.2340 C.3 1 UNK 0.0000 13 C13 0.5071 -2.5581 1.7834 C.3 1 UNK 0.0000 14 C14 1.1105 -3.4303 2.8567 C.3 1 UNK 0.0000 15 C15 2.5568 -3.5971 2.3800 C.3 1 UNK 0.0000 16 O16 2.8112 -2.3406 1.7551 O.3 1 UNK 0.0000 17 C17 1.6925 -1.7011 1.3818 C.2 1 UNK 0.0000 18 O18 1.6113 -0.6317 0.7834 O.2 1 UNK 0.0000 19 C19 0.2271 -4.6619 3.1026 C.3 1 UNK 0.0000 20 O20 0.4144 -5.6086 2.0752 O.3 1 UNK 0.0000 21 C21 -1.2531 -4.2876 3.2012 C.ar 1 UNK 0.0000 22 C22 -2.1512 -5.2650 3.6942 C.ar 1 UNK 0.0000 23 C23 -3.5145 -4.9444 3.7629 C.ar 1 UNK 0.0000 24 O24 -4.5474 -5.7142 4.1894 O.3 1 UNK 0.0000 25 C25 -5.6997 -4.9227 4.0482 C.3 1 UNK 0.0000 26 O26 -5.3348 -3.6698 3.5288 O.3 1 UNK 0.0000 27 C27 -3.9891 -3.7144 3.3651 C.ar 1 UNK 0.0000 28 C28 -3.1336 -2.7209 2.8688 C.ar 1 UNK 0.0000 29 C29 -1.7492 -3.0072 2.7802 C.ar 1 UNK 0.0000 30 H30 -1.2970 -1.5245 1.3355 H 1 UNK 0.0000 31 H31 0.2957 -3.1865 0.9179 H 1 UNK 0.0000 32 H32 0.5363 -5.1301 4.0389 H 1 UNK 0.0000 33 H33 -1.1273 -1.8929 7.2412 H 1 UNK 0.0000 34 H34 -0.0607 -1.2545 8.4874 H 1 UNK 0.0000 35 H35 0.6361 -1.8624 6.9908 H 1 UNK 0.0000 36 H36 -0.6904 0.7149 1.6448 H 1 UNK 0.0000 37 H37 -1.4226 2.9207 1.3480 H 1 UNK 0.0000 38 H38 -0.4149 4.3346 1.6273 H 1 UNK 0.0000 39 H39 0.3510 2.7929 1.2636 H 1 UNK 0.0000 40 H40 -0.2462 3.2911 5.2507 H 1 UNK 0.0000 41 H41 2.6542 -4.3946 1.6428 H 1 UNK 0.0000 42 H42 3.2466 -3.7907 3.2017 H 1 UNK 0.0000 43 H43 -0.2299 -5.4432 1.4019 H 1 UNK 0.0000 44 H44 -1.8012 -6.2403 3.9999 H 1 UNK 0.0000 45 H45 -6.3999 -5.4106 3.3686 H 1 UNK 0.0000 46 H46 -6.1757 -4.7900 5.0206 H 1 UNK 0.0000 47 H47 -0.6311 -1.9713 4.9829 H 1 UNK 0.0000 48 H48 -3.5302 -1.7627 2.5666 H 1 UNK 0.0000 49 H49 1.1512 -2.8624 3.7861 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 47 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 36 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 11 1 21 11 40 1 22 12 30 1 23 12 29 1 24 12 13 1 25 13 31 1 26 13 17 1 27 13 14 1 28 14 15 1 29 14 19 1 30 14 49 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 17 1 35 17 18 2 36 19 32 1 37 19 20 1 38 19 21 1 39 20 43 1 40 21 29 ar 41 21 22 ar 42 22 23 ar 43 22 44 1 44 23 27 ar 45 23 24 1 46 24 25 1 47 25 26 1 48 25 45 1 49 25 46 1 50 26 27 1 51 27 28 ar 52 28 29 ar 53 28 48 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT