@MOLECULE HT2LIG001081 53 54 1 SMALL USER_CHARGES @ATOM 1 C1 6.1719 4.2804 0.8624 C.3 1 UNK 0.0000 2 C2 5.9666 2.8222 0.4354 C.3 1 UNK 0.0000 3 C3 4.5089 2.5276 0.0458 C.3 1 UNK 0.0000 4 C4 4.2809 1.0872 -0.4655 C.3 1 UNK 0.0000 5 C5 4.4048 0.0180 0.6344 C.3 1 UNK 0.0000 6 C6 2.9423 0.9620 -1.2027 C.2 1 UNK 0.0000 7 O7 2.9167 0.6150 -2.3795 O.2 1 UNK 0.0000 8 N8 1.8389 1.2538 -0.5030 N.am 1 UNK 0.0000 9 C9 0.4785 1.2624 -1.0316 C.3 1 UNK 0.0000 10 C10 -0.4204 0.1488 -0.4301 C.3 1 UNK 0.0000 11 C11 -0.4520 0.2787 1.1094 C.3 1 UNK 0.0000 12 C12 0.1598 -1.2336 -0.7965 C.3 1 UNK 0.0000 13 C13 -1.8388 0.3349 -1.0474 C.3 1 UNK 0.0000 14 C14 -2.9728 -0.5134 -0.4528 C.2 1 UNK 0.0000 15 C15 -3.7657 -0.0618 0.5531 C.2 1 UNK 0.0000 16 O16 -3.5971 1.1449 1.1199 O.3 1 UNK 0.0000 17 C17 -4.8841 -0.8385 1.1236 C.2 1 UNK 0.0000 18 O18 -5.5592 -0.3658 2.0389 O.2 1 UNK 0.0000 19 C19 -5.1323 -2.1829 0.5444 C.ar 1 UNK 0.0000 20 C20 -6.1705 -2.9889 1.0635 C.ar 1 UNK 0.0000 21 C21 -6.4173 -4.2658 0.5259 C.ar 1 UNK 0.0000 22 C22 -5.6281 -4.7452 -0.5347 C.ar 1 UNK 0.0000 23 C23 -4.5930 -3.9475 -1.0587 C.ar 1 UNK 0.0000 24 C24 -4.3355 -2.6626 -0.5271 C.ar 1 UNK 0.0000 25 C25 -3.2334 -1.8337 -1.1006 C.2 1 UNK 0.0000 26 O26 -2.5828 -2.2250 -2.0693 O.2 1 UNK 0.0000 27 H27 5.5586 4.5305 1.7289 H 1 UNK 0.0000 28 H28 7.2137 4.4635 1.1296 H 1 UNK 0.0000 29 H29 5.9121 4.9687 0.0574 H 1 UNK 0.0000 30 H30 6.2781 2.1665 1.2492 H 1 UNK 0.0000 31 H31 6.6238 2.6023 -0.4073 H 1 UNK 0.0000 32 H32 4.2104 3.2335 -0.7324 H 1 UNK 0.0000 33 H33 3.8589 2.7278 0.8985 H 1 UNK 0.0000 34 H34 5.0458 0.8738 -1.2146 H 1 UNK 0.0000 35 H35 4.1360 -0.9688 0.2546 H 1 UNK 0.0000 36 H36 5.4287 -0.0491 1.0013 H 1 UNK 0.0000 37 H37 3.7584 0.2345 1.4846 H 1 UNK 0.0000 38 H38 1.9602 1.5121 0.4625 H 1 UNK 0.0000 39 H39 0.4856 1.1912 -2.1220 H 1 UNK 0.0000 40 H40 0.0587 2.2437 -0.8063 H 1 UNK 0.0000 41 H41 -0.8356 1.2511 1.4187 H 1 UNK 0.0000 42 H42 0.5387 0.1606 1.5488 H 1 UNK 0.0000 43 H43 -1.0812 -0.4851 1.5661 H 1 UNK 0.0000 44 H44 1.1751 -1.3628 -0.4207 H 1 UNK 0.0000 45 H45 -0.4312 -2.0496 -0.3829 H 1 UNK 0.0000 46 H46 0.1998 -1.3699 -1.8783 H 1 UNK 0.0000 47 H47 -1.7925 0.1776 -2.1265 H 1 UNK 0.0000 48 H48 -2.1304 1.3808 -0.9465 H 1 UNK 0.0000 49 H49 -4.2769 1.2094 1.7832 H 1 UNK 0.0000 50 H50 -6.7834 -2.6305 1.8794 H 1 UNK 0.0000 51 H51 -7.2130 -4.8764 0.9284 H 1 UNK 0.0000 52 H52 -5.8156 -5.7263 -0.9488 H 1 UNK 0.0000 53 H53 -3.9944 -4.3290 -1.8752 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 30 1 7 2 31 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 6 1 13 4 34 1 14 5 35 1 15 5 36 1 16 5 37 1 17 6 7 2 18 6 8 am BACKBONE|DICT|INTERRES 19 8 9 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 10 12 1 26 10 13 1 27 11 41 1 28 11 42 1 29 11 43 1 30 12 44 1 31 12 45 1 32 12 46 1 33 13 14 1 34 13 47 1 35 13 48 1 36 14 25 1 37 14 15 2 38 15 16 1 39 15 17 1 40 16 49 1 41 17 18 2 42 17 19 1 43 19 24 ar 44 19 20 ar 45 20 21 ar 46 20 50 1 47 21 22 ar 48 21 51 1 49 22 23 ar 50 22 52 1 51 23 24 ar 52 23 53 1 53 24 25 1 54 25 26 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT