@MOLECULE HT2LIG000031 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 2.2241 5.9927 -0.6024 C.3 1 UNK 0.0000 2 O2 1.3914 5.9081 0.5482 O.3 1 UNK 0.0000 3 C3 0.7493 4.7120 0.7927 C.2 1 UNK 0.0000 4 C4 0.5917 3.7282 -0.1269 C.2 1 UNK 0.0000 5 C5 -0.0335 2.4394 0.1562 C.2 1 UNK 0.0000 6 C6 -0.4907 2.1801 1.4041 C.2 1 UNK 0.0000 7 C7 -0.3929 3.1527 2.5064 C.2 1 UNK 0.0000 8 O8 -0.8038 2.9003 3.6402 O.2 1 UNK 0.0000 9 C9 0.2638 4.5198 2.1809 C.2 1 UNK 0.0000 10 O10 0.3631 5.3824 3.0560 O.2 1 UNK 0.0000 11 C11 -0.1577 1.3990 -0.9669 C.3 1 UNK 0.0000 12 C12 1.0782 0.4924 -1.1524 C.3 1 UNK 0.0000 13 C13 1.1501 -0.5829 -0.0913 C.3 1 UNK 0.0000 14 C14 2.6091 -1.0450 -0.1884 C.3 1 UNK 0.0000 15 O15 3.2868 0.1590 -0.5286 O.3 1 UNK 0.0000 16 C16 2.4862 1.0631 -1.1044 C.2 1 UNK 0.0000 17 O17 2.8105 2.1636 -1.5427 O.2 1 UNK 0.0000 18 C18 -0.0036 -1.5867 -0.2728 C.3 1 UNK 0.0000 19 N19 0.2249 -2.4912 -1.3926 N.pl3 1 UNK 0.0000 20 C20 0.6688 -3.8073 -1.1915 C.ar 1 UNK 0.0000 21 C21 0.4126 -4.7515 -2.2076 C.ar 1 UNK 0.0000 22 C22 0.8263 -6.0903 -2.0641 C.ar 1 UNK 0.0000 23 C23 1.5074 -6.4965 -0.9011 C.ar 1 UNK 0.0000 24 C24 1.7740 -5.5613 0.1156 C.ar 1 UNK 0.0000 25 Br25 2.7006 -6.1024 1.6862 Br 1 UNK 0.0000 26 C26 1.3576 -4.2232 -0.0272 C.ar 1 UNK 0.0000 27 C27 -1.3338 -0.8628 -0.4881 C.ar 1 UNK 0.0000 28 C28 -2.5191 -1.6260 -0.3581 C.ar 1 UNK 0.0000 29 C29 -3.7504 -0.9910 -0.5722 C.ar 1 UNK 0.0000 30 O30 -4.9997 -1.5146 -0.4960 O.3 1 UNK 0.0000 31 C31 -5.8768 -0.4564 -0.7865 C.3 1 UNK 0.0000 32 O32 -5.1269 0.7013 -1.0536 O.3 1 UNK 0.0000 33 C33 -3.8265 0.3420 -0.9086 C.ar 1 UNK 0.0000 34 C34 -2.6763 1.1313 -1.0537 C.ar 1 UNK 0.0000 35 C35 -1.4123 0.5269 -0.8391 C.ar 1 UNK 0.0000 36 H36 -0.2733 1.9610 -1.8959 H 1 UNK 0.0000 37 H37 0.9917 0.0058 -2.1244 H 1 UNK 0.0000 38 H38 1.0270 -0.1135 0.8859 H 1 UNK 0.0000 39 H39 -0.1129 -2.1607 0.6484 H 1 UNK 0.0000 40 H40 2.9416 5.1708 -0.6425 H 1 UNK 0.0000 41 H41 2.7944 6.9215 -0.5638 H 1 UNK 0.0000 42 H42 1.6380 6.0066 -1.5222 H 1 UNK 0.0000 43 H43 0.9503 3.8789 -1.1335 H 1 UNK 0.0000 44 H44 -0.9589 1.2371 1.6426 H 1 UNK 0.0000 45 H45 2.9760 -1.4672 0.7466 H 1 UNK 0.0000 46 H46 2.7556 -1.7736 -0.9859 H 1 UNK 0.0000 47 H47 -0.3802 -2.3316 -2.1878 H 1 UNK 0.0000 48 H48 -0.1091 -4.4594 -3.1080 H 1 UNK 0.0000 49 H49 0.6210 -6.8059 -2.8472 H 1 UNK 0.0000 50 H50 1.8263 -7.5227 -0.7860 H 1 UNK 0.0000 51 H51 1.5845 -3.5369 0.7727 H 1 UNK 0.0000 52 H52 -2.4818 -2.6745 -0.1014 H 1 UNK 0.0000 53 H53 -6.4825 -0.7103 -1.6572 H 1 UNK 0.0000 54 H54 -6.5311 -0.2791 0.0681 H 1 UNK 0.0000 55 H55 -2.7658 2.1763 -1.3131 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 43 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 44 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 36 1 18 11 35 1 19 11 12 1 20 12 37 1 21 12 16 1 22 12 13 1 23 13 38 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 45 1 28 14 46 1 29 15 16 1 30 16 17 2 31 18 39 1 32 18 19 1 33 18 27 1 34 19 20 1 35 19 47 1 36 20 26 ar 37 20 21 ar 38 21 22 ar 39 21 48 1 40 22 23 ar 41 22 49 1 42 23 24 ar 43 23 50 1 44 24 25 1 45 24 26 ar 46 26 51 1 47 27 35 ar 48 27 28 ar 49 28 29 ar 50 28 52 1 51 29 33 ar 52 29 30 1 53 30 31 1 54 31 32 1 55 31 53 1 56 31 54 1 57 32 33 1 58 33 34 ar 59 34 35 ar 60 34 55 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT