@MOLECULE HT2LIG000763 50 53 1 SMALL USER_CHARGES @ATOM 1 C1 -7.4999 0.0183 0.2193 C.3 1 UNK 0.0000 2 C2 -6.4302 1.0693 0.5321 C.3 1 UNK 0.0000 3 O3 -5.1468 0.4717 0.4511 O.3 1 UNK 0.0000 4 C4 -4.0526 1.2532 0.4487 C.2 1 UNK 0.0000 5 O5 -4.0743 2.4831 0.5237 O.2 1 UNK 0.0000 6 C6 -2.8107 0.4689 0.3267 C.ar 1 UNK 0.0000 7 C7 -2.6157 -0.9647 0.3064 C.ar 1 UNK 0.0000 8 N8 -1.3214 -1.3590 0.1613 N.2 1 UNK 0.0000 9 N9 -0.6943 -0.1691 0.0862 N.pl3 1 UNK 0.0000 10 C10 0.5624 0.2861 -0.0839 C.ar 1 UNK 0.0000 11 N11 1.7640 -0.4129 -0.2625 N.pl3 1 UNK 0.0000 12 C12 1.8624 -1.8201 0.0864 C.3 1 UNK 0.0000 13 C13 1.5660 -2.7166 -1.1302 C.3 1 UNK 0.0000 14 C14 1.7079 -4.2047 -0.7712 C.3 1 UNK 0.0000 15 C15 3.1003 -4.5110 -0.1957 C.3 1 UNK 0.0000 16 C16 3.4087 -3.6109 1.0113 C.3 1 UNK 0.0000 17 C17 3.2623 -2.1248 0.6480 C.3 1 UNK 0.0000 18 C18 0.4966 1.7349 -0.0878 C.ar 1 UNK 0.0000 19 N19 -0.8256 2.0746 0.0813 N.pl3 1 UNK 0.0000 20 C20 -1.4808 0.8970 0.1734 C.ar 1 UNK 0.0000 21 C21 1.5143 2.7936 -0.2136 C.ar 1 UNK 0.0000 22 C22 2.8015 2.6274 0.3446 C.ar 1 UNK 0.0000 23 C23 3.7775 3.6363 0.2240 C.ar 1 UNK 0.0000 24 C24 3.4739 4.8318 -0.4517 C.ar 1 UNK 0.0000 25 Cl25 4.6668 6.0678 -0.6012 Cl 1 UNK 0.0000 26 C26 2.1941 5.0152 -1.0061 C.ar 1 UNK 0.0000 27 C27 1.2221 4.0023 -0.8857 C.ar 1 UNK 0.0000 28 H28 -1.1621 3.0237 0.1405 H 1 UNK 0.0000 29 H29 -8.4974 0.4544 0.2752 H 1 UNK 0.0000 30 H30 -7.3694 -0.3869 -0.7850 H 1 UNK 0.0000 31 H31 -7.4574 -0.8118 0.9254 H 1 UNK 0.0000 32 H32 -6.5078 1.8951 -0.1769 H 1 UNK 0.0000 33 H33 -6.5791 1.4812 1.5308 H 1 UNK 0.0000 34 H34 -3.3715 -1.7319 0.3887 H 1 UNK 0.0000 35 H35 2.6039 0.1092 -0.4555 H 1 UNK 0.0000 36 H36 1.1354 -2.0432 0.8699 H 1 UNK 0.0000 37 H37 2.2438 -2.4732 -1.9493 H 1 UNK 0.0000 38 H38 0.5576 -2.5277 -1.4995 H 1 UNK 0.0000 39 H39 1.5242 -4.8191 -1.6529 H 1 UNK 0.0000 40 H40 0.9420 -4.4744 -0.0425 H 1 UNK 0.0000 41 H41 3.8565 -4.3611 -0.9673 H 1 UNK 0.0000 42 H42 3.1621 -5.5601 0.0952 H 1 UNK 0.0000 43 H43 2.7312 -3.8540 1.8309 H 1 UNK 0.0000 44 H44 4.4174 -3.8077 1.3757 H 1 UNK 0.0000 45 H45 3.4492 -1.5146 1.5323 H 1 UNK 0.0000 46 H46 4.0255 -1.8565 -0.0838 H 1 UNK 0.0000 47 H47 3.0440 1.7219 0.8814 H 1 UNK 0.0000 48 H48 4.7584 3.4957 0.6534 H 1 UNK 0.0000 49 H49 1.9608 5.9322 -1.5260 H 1 UNK 0.0000 50 H50 0.2485 4.1537 -1.3285 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 4 5 2 10 4 6 1 11 6 20 ar 12 6 7 ar 13 7 8 ar 14 7 34 1 15 8 9 ar 16 9 20 ar 17 9 10 ar 18 10 11 1 19 10 18 ar 20 11 12 1 21 11 35 1 22 12 17 1 23 12 13 1 24 12 36 1 25 13 14 1 26 13 37 1 27 13 38 1 28 14 15 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 17 1 35 16 43 1 36 16 44 1 37 17 45 1 38 17 46 1 39 18 19 ar 40 18 21 1 41 19 28 1 42 19 20 ar 43 21 27 ar 44 21 22 ar 45 22 23 ar 46 22 47 1 47 23 24 ar 48 23 48 1 49 24 25 1 50 24 26 ar 51 26 27 ar 52 26 49 1 53 27 50 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT