@MOLECULE HT2LIG000338 54 57 1 SMALL USER_CHARGES @ATOM 1 C1 3.5017 4.6015 -1.5706 C.3 1 UNK 0.0000 2 C2 3.8818 4.2563 -0.1229 C.3 1 UNK 0.0000 3 N3 3.7329 2.8199 0.1227 N.3 1 UNK 0.0000 4 C4 4.5820 2.4084 1.2432 C.3 1 UNK 0.0000 5 C5 6.0216 2.1712 0.7643 C.3 1 UNK 0.0000 6 C6 2.3310 2.4943 0.3943 C.3 1 UNK 0.0000 7 C7 2.0451 1.0169 0.0739 C.3 1 UNK 0.0000 8 C8 0.5512 0.6894 0.1910 C.3 1 UNK 0.0000 9 N9 0.1133 -0.7010 -0.0326 N.pl3 1 UNK 0.0000 10 C10 -1.2286 -1.1241 0.0975 C.ar 1 UNK 0.0000 11 C11 -2.3717 -0.2665 0.4531 C.2 1 UNK 0.0000 12 O12 -2.2316 0.9384 0.6741 O.2 1 UNK 0.0000 13 C13 -3.7292 -0.9058 0.5340 C.ar 1 UNK 0.0000 14 C14 -4.8215 -0.0662 0.8710 C.ar 1 UNK 0.0000 15 C15 -6.1312 -0.5709 0.9671 C.ar 1 UNK 0.0000 16 C16 -6.3791 -1.9305 0.7198 C.ar 1 UNK 0.0000 17 O17 -7.6528 -2.4198 0.8129 O.3 1 UNK 0.0000 18 C18 -8.3275 -2.4515 -0.4336 C.3 1 UNK 0.0000 19 C19 -5.3089 -2.7828 0.3929 C.ar 1 UNK 0.0000 20 C20 -3.9918 -2.2881 0.2958 C.ar 1 UNK 0.0000 21 S21 -2.7374 -3.4653 -0.1293 S.3 1 UNK 0.0000 22 C22 -1.3216 -2.4550 -0.1562 C.ar 1 UNK 0.0000 23 C23 -0.0176 -2.9266 -0.4740 C.ar 1 UNK 0.0000 24 C24 0.4968 -4.1981 -0.8201 C.ar 1 UNK 0.0000 25 C25 1.8622 -4.3832 -1.1015 C.ar 1 UNK 0.0000 26 C26 2.7413 -3.2901 -1.0416 C.ar 1 UNK 0.0000 27 C27 2.2570 -2.0151 -0.6961 C.ar 1 UNK 0.0000 28 C28 0.8848 -1.8192 -0.4069 C.ar 1 UNK 0.0000 29 H29 3.6761 5.6585 -1.7716 H 1 UNK 0.0000 30 H30 2.4543 4.3996 -1.7907 H 1 UNK 0.0000 31 H31 4.1055 4.0299 -2.2762 H 1 UNK 0.0000 32 H32 3.2922 4.8354 0.5904 H 1 UNK 0.0000 33 H33 4.9179 4.5614 0.0233 H 1 UNK 0.0000 34 H34 4.2243 1.4737 1.6742 H 1 UNK 0.0000 35 H35 4.5475 3.1445 2.0485 H 1 UNK 0.0000 36 H36 6.6446 1.8084 1.5817 H 1 UNK 0.0000 37 H37 6.0479 1.4201 -0.0259 H 1 UNK 0.0000 38 H38 6.4893 3.0754 0.3769 H 1 UNK 0.0000 39 H39 1.6761 3.0988 -0.2330 H 1 UNK 0.0000 40 H40 2.0680 2.7357 1.4261 H 1 UNK 0.0000 41 H41 2.3802 0.8228 -0.9454 H 1 UNK 0.0000 42 H42 2.6084 0.3778 0.7519 H 1 UNK 0.0000 43 H43 0.2333 0.9767 1.1944 H 1 UNK 0.0000 44 H44 0.0094 1.3252 -0.5112 H 1 UNK 0.0000 45 H45 -4.6649 0.9863 1.0627 H 1 UNK 0.0000 46 H46 -6.9482 0.0859 1.2285 H 1 UNK 0.0000 47 H47 -7.8034 -3.0769 -1.1576 H 1 UNK 0.0000 48 H48 -9.3273 -2.8614 -0.2955 H 1 UNK 0.0000 49 H49 -8.4298 -1.4480 -0.8493 H 1 UNK 0.0000 50 H50 -5.5023 -3.8306 0.2162 H 1 UNK 0.0000 51 H51 -0.1821 -5.0365 -0.8694 H 1 UNK 0.0000 52 H52 2.2343 -5.3637 -1.3656 H 1 UNK 0.0000 53 H53 3.7913 -3.4287 -1.2618 H 1 UNK 0.0000 54 H54 2.9732 -1.2147 -0.6696 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 34 1 12 4 35 1 13 5 36 1 14 5 37 1 15 5 38 1 16 6 7 1 17 6 39 1 18 6 40 1 19 7 8 1 20 7 41 1 21 7 42 1 22 8 9 1 23 8 43 1 24 8 44 1 25 9 28 ar 26 9 10 ar 27 10 22 ar 28 10 11 1 29 11 12 2 30 11 13 1 31 13 20 ar 32 13 14 ar 33 14 15 ar 34 14 45 1 35 15 16 ar 36 15 46 1 37 16 17 1 38 16 19 ar 39 17 18 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 20 ar 44 19 50 1 45 20 21 1 46 21 22 1 47 22 23 ar 48 23 28 ar 49 23 24 ar 50 24 25 ar 51 24 51 1 52 25 26 ar 53 25 52 1 54 26 27 ar 55 26 53 1 56 27 28 ar 57 27 54 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT