@MOLECULE HT2LIG000253 48 52 1 SMALL USER_CHARGES @ATOM 1 C1 -6.1279 2.1939 -1.3104 C.3 1 UNK 0.0000 2 O2 -5.4406 2.3997 -0.0849 O.3 1 UNK 0.0000 3 C3 -4.2745 1.6984 0.1307 C.ar 1 UNK 0.0000 4 C4 -3.6019 1.9311 1.3433 C.ar 1 UNK 0.0000 5 C5 -2.4040 1.2569 1.6414 C.ar 1 UNK 0.0000 6 C6 -1.8284 0.3583 0.7157 C.ar 1 UNK 0.0000 7 C7 -0.5285 -0.3833 1.0467 C.3 1 UNK 0.0000 8 C8 -0.5406 -1.7490 0.3352 C.3 1 UNK 0.0000 9 C9 -0.8819 -1.5252 -1.1596 C.3 1 UNK 0.0000 10 O10 -2.1343 -0.8918 -1.3728 O.3 1 UNK 0.0000 11 C11 -2.5300 0.0779 -0.4835 C.ar 1 UNK 0.0000 12 C12 -3.7317 0.7537 -0.7728 C.ar 1 UNK 0.0000 13 C13 0.8101 -2.4845 0.5443 C.3 1 UNK 0.0000 14 C14 1.1066 -2.7735 2.0323 C.3 1 UNK 0.0000 15 C15 0.8756 -3.8217 -0.2174 C.3 1 UNK 0.0000 16 O16 1.8859 -1.7009 0.0317 O.3 1 UNK 0.0000 17 C17 1.8773 -0.3366 0.2405 C.2 1 UNK 0.0000 18 C18 0.8054 0.3332 0.7462 C.2 1 UNK 0.0000 19 C19 0.9505 1.7867 1.0583 C.2 1 UNK 0.0000 20 O20 0.2432 2.3889 1.8671 O.2 1 UNK 0.0000 21 C21 2.1458 2.5426 0.4245 C.2 1 UNK 0.0000 22 O22 2.1437 3.7761 0.3893 O.2 1 UNK 0.0000 23 C23 3.2743 1.7233 -0.0850 C.ar 1 UNK 0.0000 24 C24 4.4748 2.3474 -0.4951 C.ar 1 UNK 0.0000 25 C25 5.5497 1.5748 -0.9725 C.ar 1 UNK 0.0000 26 C26 5.4282 0.1756 -1.0428 C.ar 1 UNK 0.0000 27 C27 4.2337 -0.4493 -0.6372 C.ar 1 UNK 0.0000 28 C28 3.1457 0.3153 -0.1560 C.ar 1 UNK 0.0000 29 H29 -0.5485 -0.5482 2.1237 H 1 UNK 0.0000 30 H30 -1.3395 -2.3565 0.7641 H 1 UNK 0.0000 31 H31 -5.5043 2.4519 -2.1674 H 1 UNK 0.0000 32 H32 -7.0087 2.8349 -1.3389 H 1 UNK 0.0000 33 H33 -6.4676 1.1620 -1.4081 H 1 UNK 0.0000 34 H34 -4.0115 2.6337 2.0543 H 1 UNK 0.0000 35 H35 -1.9234 1.4511 2.5890 H 1 UNK 0.0000 36 H36 -0.9386 -2.4747 -1.6890 H 1 UNK 0.0000 37 H37 -0.1098 -0.9399 -1.6596 H 1 UNK 0.0000 38 H38 -4.2307 0.5110 -1.6972 H 1 UNK 0.0000 39 H39 1.2200 -1.8662 2.6238 H 1 UNK 0.0000 40 H40 2.0377 -3.3299 2.1450 H 1 UNK 0.0000 41 H41 0.3128 -3.3680 2.4860 H 1 UNK 0.0000 42 H42 0.8713 -3.6818 -1.2979 H 1 UNK 0.0000 43 H43 1.7944 -4.3613 0.0128 H 1 UNK 0.0000 44 H44 0.0396 -4.4715 0.0431 H 1 UNK 0.0000 45 H45 4.5748 3.4235 -0.4428 H 1 UNK 0.0000 46 H46 6.4657 2.0553 -1.2859 H 1 UNK 0.0000 47 H47 6.2502 -0.4200 -1.4126 H 1 UNK 0.0000 48 H48 4.1595 -1.5251 -0.7074 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 3 12 ar 7 3 4 ar 8 4 5 ar 9 4 34 1 10 5 6 ar 11 5 35 1 12 6 11 ar 13 6 7 1 14 7 29 1 15 7 18 1 16 7 8 1 17 8 30 1 18 8 9 1 19 8 13 1 20 9 10 1 21 9 36 1 22 9 37 1 23 10 11 1 24 11 12 ar 25 12 38 1 26 13 14 1 27 13 15 1 28 13 16 1 29 14 39 1 30 14 40 1 31 14 41 1 32 15 42 1 33 15 43 1 34 15 44 1 35 16 17 1 36 17 28 1 37 17 18 2 38 18 19 1 39 19 20 2 40 19 21 1 41 21 22 2 42 21 23 1 43 23 28 ar 44 23 24 ar 45 24 25 ar 46 24 45 1 47 25 26 ar 48 25 46 1 49 26 27 ar 50 26 47 1 51 27 28 ar 52 27 48 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT