@MOLECULE HT2LIG000051 61 66 1 SMALL USER_CHARGES @ATOM 1 C1 6.1382 2.8843 -2.2944 C.3 1 UNK 0.0000 2 O2 5.4717 2.6213 -3.5217 O.3 1 UNK 0.0000 3 C3 4.2393 2.0026 -3.4650 C.ar 1 UNK 0.0000 4 C4 3.5822 1.6180 -2.2692 C.ar 1 UNK 0.0000 5 C5 2.3164 0.9867 -2.3053 C.ar 1 UNK 0.0000 6 C6 1.7086 0.7262 -3.5562 C.ar 1 UNK 0.0000 7 C7 2.3535 1.1144 -4.7415 C.ar 1 UNK 0.0000 8 O8 1.8002 0.9006 -5.9640 O.3 1 UNK 0.0000 9 C9 3.6044 1.7451 -4.6940 C.ar 1 UNK 0.0000 10 O10 4.2110 2.1113 -5.8588 O.3 1 UNK 0.0000 11 C11 1.6361 0.5869 -0.9913 C.3 1 UNK 0.0000 12 C12 0.6633 1.6343 -0.4217 C.3 1 UNK 0.0000 13 C13 -0.6251 1.6971 -1.2060 C.3 1 UNK 0.0000 14 C14 -1.2173 3.0410 -0.7647 C.3 1 UNK 0.0000 15 O15 -0.0486 3.8328 -0.5601 O.3 1 UNK 0.0000 16 C16 1.0539 3.0981 -0.3511 C.2 1 UNK 0.0000 17 O17 2.1855 3.5089 -0.1054 O.2 1 UNK 0.0000 18 C18 -1.4247 0.3939 -1.0347 C.3 1 UNK 0.0000 19 N19 -2.1494 0.3769 0.2320 N.pl3 1 UNK 0.0000 20 C20 -3.5448 0.2698 0.3412 C.ar 1 UNK 0.0000 21 C21 -4.1042 0.4221 1.6268 C.ar 1 UNK 0.0000 22 C22 -5.4948 0.3281 1.8251 C.ar 1 UNK 0.0000 23 C23 -6.3494 0.0717 0.7345 C.ar 1 UNK 0.0000 24 C24 -7.8486 -0.0327 0.9451 C.3 1 UNK 0.0000 25 C25 -8.5188 1.2765 0.8999 C.1 1 UNK 0.0000 26 N26 -9.0475 2.3050 0.8648 N.1 1 UNK 0.0000 27 C27 -5.7993 -0.0894 -0.5529 C.ar 1 UNK 0.0000 28 C28 -4.4085 0.0097 -0.7506 C.ar 1 UNK 0.0000 29 C29 -0.5239 -0.8413 -1.1374 C.ar 1 UNK 0.0000 30 C30 -1.1514 -2.1064 -1.2438 C.ar 1 UNK 0.0000 31 C31 -0.3436 -3.2493 -1.3292 C.ar 1 UNK 0.0000 32 O32 -0.7194 -4.5487 -1.4388 O.3 1 UNK 0.0000 33 C33 0.4733 -5.2886 -1.4970 C.3 1 UNK 0.0000 34 O34 1.5647 -4.4095 -1.4053 O.3 1 UNK 0.0000 35 C35 1.0308 -3.1658 -1.3088 C.ar 1 UNK 0.0000 36 C36 1.6915 -1.9343 -1.1982 C.ar 1 UNK 0.0000 37 C37 0.9096 -0.7565 -1.1086 C.ar 1 UNK 0.0000 38 H38 2.4248 0.4504 -0.2492 H 1 UNK 0.0000 39 H39 0.4228 1.3428 0.6007 H 1 UNK 0.0000 40 H40 -0.3816 1.7956 -2.2640 H 1 UNK 0.0000 41 H41 -2.1066 0.3520 -1.8797 H 1 UNK 0.0000 42 H42 7.0954 3.3653 -2.4968 H 1 UNK 0.0000 43 H43 5.5576 3.5578 -1.6618 H 1 UNK 0.0000 44 H44 6.3431 1.9622 -1.7482 H 1 UNK 0.0000 45 H45 4.0300 1.8110 -1.3062 H 1 UNK 0.0000 46 H46 0.7512 0.2304 -3.6186 H 1 UNK 0.0000 47 H47 2.4304 1.2480 -6.5859 H 1 UNK 0.0000 48 H48 5.0332 2.5247 -5.6296 H 1 UNK 0.0000 49 H49 -1.7654 2.9604 0.1747 H 1 UNK 0.0000 50 H50 -1.8750 3.4730 -1.5189 H 1 UNK 0.0000 51 H51 -1.6024 0.1967 1.0621 H 1 UNK 0.0000 52 H52 -3.4690 0.6237 2.4768 H 1 UNK 0.0000 53 H53 -5.8993 0.4583 2.8187 H 1 UNK 0.0000 54 H54 -8.2949 -0.6674 0.1793 H 1 UNK 0.0000 55 H55 -8.0610 -0.4894 1.9118 H 1 UNK 0.0000 56 H56 -6.4402 -0.2907 -1.3995 H 1 UNK 0.0000 57 H57 -4.0443 -0.1375 -1.7539 H 1 UNK 0.0000 58 H58 -2.2276 -2.1946 -1.2534 H 1 UNK 0.0000 59 H59 0.5208 -5.8316 -2.4418 H 1 UNK 0.0000 60 H60 0.5052 -5.9991 -0.6701 H 1 UNK 0.0000 61 H61 2.7709 -1.8933 -1.1902 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 9 ar 16 8 47 1 17 9 10 1 18 10 48 1 19 11 38 1 20 11 37 1 21 11 12 1 22 12 39 1 23 12 16 1 24 12 13 1 25 13 40 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 49 1 30 14 50 1 31 15 16 1 32 16 17 2 33 18 41 1 34 18 19 1 35 18 29 1 36 19 20 1 37 19 51 1 38 20 28 ar 39 20 21 ar 40 21 22 ar 41 21 52 1 42 22 23 ar 43 22 53 1 44 23 24 1 45 23 27 ar 46 24 25 1 47 24 54 1 48 24 55 1 49 25 26 3 50 27 28 ar 51 27 56 1 52 28 57 1 53 29 37 ar 54 29 30 ar 55 30 31 ar 56 30 58 1 57 31 35 ar 58 31 32 1 59 32 33 1 60 33 34 1 61 33 59 1 62 33 60 1 63 34 35 1 64 35 36 ar 65 36 37 ar 66 36 61 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT