@MOLECULE HT2LIG000005 50 54 1 SMALL USER_CHARGES @ATOM 1 C1 -0.7943 -7.2659 5.7198 C.3 1 UNK 0.0000 2 O2 -0.4522 -7.5925 4.3822 O.3 1 UNK 0.0000 3 C3 -0.4806 -6.5893 3.4350 C.ar 1 UNK 0.0000 4 C4 -0.7545 -5.2322 3.7308 C.ar 1 UNK 0.0000 5 C5 -0.7838 -4.2587 2.7097 C.ar 1 UNK 0.0000 6 C6 -0.5362 -4.6485 1.3743 C.ar 1 UNK 0.0000 7 C7 -0.2403 -5.9948 1.0585 C.ar 1 UNK 0.0000 8 O8 0.0338 -6.4550 -0.2142 O.3 1 UNK 0.0000 9 C9 0.0529 -5.5083 -1.2736 C.3 1 UNK 0.0000 10 C10 -0.2202 -6.9485 2.0945 C.ar 1 UNK 0.0000 11 O11 0.0576 -8.2397 1.7587 O.3 1 UNK 0.0000 12 C12 -1.1051 -2.8055 3.0681 C.3 1 UNK 0.0000 13 C13 0.1145 -1.9047 3.2939 C.3 1 UNK 0.0000 14 C14 0.9027 -1.6485 2.0301 C.3 1 UNK 0.0000 15 C15 2.1736 -1.0200 2.6143 C.3 1 UNK 0.0000 16 O16 2.3473 -1.7530 3.8247 O.3 1 UNK 0.0000 17 C17 1.2054 -2.2972 4.2676 C.2 1 UNK 0.0000 18 O18 1.0363 -2.9577 5.2888 O.2 1 UNK 0.0000 19 C19 0.0534 -0.8404 1.0289 C.3 1 UNK 0.0000 20 N20 0.5913 -1.0281 -0.3071 N.3 1 UNK 0.0000 21 C21 -1.4401 -1.2081 1.0642 C.ar 1 UNK 0.0000 22 C22 -2.3005 -0.5987 0.1166 C.ar 1 UNK 0.0000 23 C23 -3.6648 -0.9255 0.1370 C.ar 1 UNK 0.0000 24 O24 -4.6600 -0.4701 -0.6649 O.3 1 UNK 0.0000 25 C25 -5.8301 -1.1131 -0.2270 C.3 1 UNK 0.0000 26 O26 -5.5156 -1.9544 0.8525 O.3 1 UNK 0.0000 27 C27 -4.1805 -1.8182 1.0499 C.ar 1 UNK 0.0000 28 C28 -3.3679 -2.4437 2.0049 C.ar 1 UNK 0.0000 29 C29 -1.9857 -2.1342 2.0167 C.ar 1 UNK 0.0000 30 H30 -1.6752 -2.8172 3.9989 H 1 UNK 0.0000 31 H31 1.1717 -2.6112 1.5941 H 1 UNK 0.0000 32 H32 0.1156 0.2182 1.2873 H 1 UNK 0.0000 33 H33 -0.0863 -6.5561 6.1497 H 1 UNK 0.0000 34 H34 -0.7677 -8.1697 6.3288 H 1 UNK 0.0000 35 H35 -1.8036 -6.8564 5.7831 H 1 UNK 0.0000 36 H36 -0.5786 -3.8975 0.6004 H 1 UNK 0.0000 37 H37 0.8068 -4.7373 -1.1070 H 1 UNK 0.0000 38 H38 0.3032 -6.0154 -2.2052 H 1 UNK 0.0000 39 H39 -0.9217 -5.0365 -1.4069 H 1 UNK 0.0000 40 H40 0.1887 -8.2754 0.8225 H 1 UNK 0.0000 41 H41 3.0317 -1.1256 1.9498 H 1 UNK 0.0000 42 H42 2.0328 0.0370 2.8429 H 1 UNK 0.0000 43 H43 1.3672 -1.6740 -0.3067 H 1 UNK 0.0000 44 H44 0.9429 -0.1558 -0.6777 H 1 UNK 0.0000 45 H45 -1.9187 0.0960 -0.6158 H 1 UNK 0.0000 46 H46 -6.5603 -0.3684 0.0913 H 1 UNK 0.0000 47 H47 -6.2505 -1.7045 -1.0412 H 1 UNK 0.0000 48 H48 -0.9433 -4.9151 4.7452 H 1 UNK 0.0000 49 H49 -3.7927 -3.1446 2.7083 H 1 UNK 0.0000 50 H50 -0.2613 -0.9480 3.6593 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 48 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 17 1 26 13 14 1 27 13 50 1 28 14 31 1 29 14 15 1 30 14 19 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 20 44 1 41 21 29 ar 42 21 22 ar 43 22 23 ar 44 22 45 1 45 23 27 ar 46 23 24 1 47 24 25 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 27 1 52 27 28 ar 53 28 29 ar 54 28 49 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT