@MOLECULE HT2LIG000025 62 67 1 SMALL USER_CHARGES @ATOM 1 C1 -9.4269 -0.6998 -2.0529 C.3 1 UNK 0.0000 2 O2 -8.0420 -0.6152 -1.7626 O.3 1 UNK 0.0000 3 C3 -7.6335 0.1022 -0.6952 C.2 1 UNK 0.0000 4 O4 -8.4308 0.6806 0.0443 O.2 1 UNK 0.0000 5 C5 -6.1347 0.1033 -0.5297 C.ar 1 UNK 0.0000 6 C6 -5.3300 -0.6065 -1.4593 C.ar 1 UNK 0.0000 7 C7 -3.9273 -0.6330 -1.3512 C.ar 1 UNK 0.0000 8 C8 -3.2814 0.0406 -0.3005 C.ar 1 UNK 0.0000 9 N9 -1.8806 -0.0098 -0.2363 N.pl3 1 UNK 0.0000 10 C10 -1.1623 0.0292 1.0332 C.3 1 UNK 0.0000 11 C11 -0.6855 -1.3675 1.4742 C.3 1 UNK 0.0000 12 C12 -1.5536 -2.6093 1.2353 C.3 1 UNK 0.0000 13 O13 -0.5895 -3.6575 1.2915 O.3 1 UNK 0.0000 14 C14 0.6583 -3.2363 1.0449 C.2 1 UNK 0.0000 15 O15 1.6806 -3.9158 1.0112 O.2 1 UNK 0.0000 16 C16 0.6095 -1.7403 0.7909 C.3 1 UNK 0.0000 17 C17 1.7758 -0.8305 1.2246 C.3 1 UNK 0.0000 18 C18 2.3411 -1.1206 2.6205 C.2 1 UNK 0.0000 19 C19 1.8004 -0.5482 3.7214 C.2 1 UNK 0.0000 20 C20 2.3066 -0.8012 5.0805 C.2 1 UNK 0.0000 21 O21 1.7858 -0.2987 6.0776 O.2 1 UNK 0.0000 22 C22 3.5310 -1.7446 5.2077 C.2 1 UNK 0.0000 23 O23 4.0129 -1.9826 6.3168 O.2 1 UNK 0.0000 24 C24 4.0656 -2.3210 3.9484 C.2 1 UNK 0.0000 25 C25 3.4868 -2.0152 2.7598 C.2 1 UNK 0.0000 26 O26 5.1619 -3.1460 4.0983 O.3 1 UNK 0.0000 27 C27 5.7854 -3.6603 2.9289 C.3 1 UNK 0.0000 28 C28 1.3705 0.6328 1.0403 C.ar 1 UNK 0.0000 29 C29 2.3958 1.6072 0.9566 C.ar 1 UNK 0.0000 30 C30 2.0272 2.9493 0.7875 C.ar 1 UNK 0.0000 31 O31 2.8246 4.0415 0.6817 O.3 1 UNK 0.0000 32 C32 1.9572 5.1352 0.5229 C.3 1 UNK 0.0000 33 O33 0.6303 4.6743 0.5337 O.3 1 UNK 0.0000 34 C34 0.7069 3.3301 0.6991 C.ar 1 UNK 0.0000 35 C35 -0.3347 2.3951 0.7763 C.ar 1 UNK 0.0000 36 C36 -0.0060 1.0293 0.9544 C.ar 1 UNK 0.0000 37 C37 -4.0656 0.7618 0.6273 C.ar 1 UNK 0.0000 38 C38 -5.4730 0.7992 0.5233 C.ar 1 UNK 0.0000 39 O39 -6.1488 1.5293 1.4628 O.3 1 UNK 0.0000 40 H40 -1.8159 0.3874 1.8261 H 1 UNK 0.0000 41 H41 -0.5049 -1.3185 2.5482 H 1 UNK 0.0000 42 H42 0.4740 -1.6238 -0.2846 H 1 UNK 0.0000 43 H43 2.5860 -1.0092 0.5157 H 1 UNK 0.0000 44 H44 -9.5869 -1.3252 -2.9311 H 1 UNK 0.0000 45 H45 -9.9733 -1.1386 -1.2168 H 1 UNK 0.0000 46 H46 -9.8407 0.2887 -2.2574 H 1 UNK 0.0000 47 H47 -5.7765 -1.1452 -2.2819 H 1 UNK 0.0000 48 H48 -3.3548 -1.1841 -2.0835 H 1 UNK 0.0000 49 H49 -1.3533 -0.2389 -1.0679 H 1 UNK 0.0000 50 H50 -2.0188 -2.6013 0.2494 H 1 UNK 0.0000 51 H51 -2.3302 -2.7287 1.9910 H 1 UNK 0.0000 52 H52 0.9647 0.1305 3.6439 H 1 UNK 0.0000 53 H53 3.8725 -2.4436 1.8476 H 1 UNK 0.0000 54 H54 6.6550 -4.2508 3.2184 H 1 UNK 0.0000 55 H55 5.1149 -4.3156 2.3714 H 1 UNK 0.0000 56 H56 6.1380 -2.8597 2.2770 H 1 UNK 0.0000 57 H57 3.4390 1.3352 1.0195 H 1 UNK 0.0000 58 H58 2.1053 5.8410 1.3410 H 1 UNK 0.0000 59 H59 2.1646 5.6329 -0.4253 H 1 UNK 0.0000 60 H60 -1.3631 2.7136 0.6923 H 1 UNK 0.0000 61 H61 -3.5959 1.3258 1.4173 H 1 UNK 0.0000 62 H62 -5.6077 2.0028 2.0747 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 38 ar 9 5 6 ar 10 6 7 ar 11 6 47 1 12 7 8 ar 13 7 48 1 14 8 9 1 15 8 37 ar 16 9 10 1 17 9 49 1 18 10 40 1 19 10 36 1 20 10 11 1 21 11 41 1 22 11 16 1 23 11 12 1 24 12 13 1 25 12 50 1 26 12 51 1 27 13 14 1 28 14 15 2 29 14 16 1 30 16 42 1 31 16 17 1 32 17 43 1 33 17 18 1 34 17 28 1 35 18 25 1 36 18 19 2 37 19 20 1 38 19 52 1 39 20 21 2 40 20 22 1 41 22 23 2 42 22 24 1 43 24 25 2 44 24 26 1 45 25 53 1 46 26 27 1 47 27 54 1 48 27 55 1 49 27 56 1 50 28 36 ar 51 28 29 ar 52 29 30 ar 53 29 57 1 54 30 34 ar 55 30 31 1 56 31 32 1 57 32 33 1 58 32 58 1 59 32 59 1 60 33 34 1 61 34 35 ar 62 35 36 ar 63 35 60 1 64 37 38 ar 65 37 61 1 66 38 39 1 67 39 62 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT