@MOLECULE HT2LIG000062 57 62 1 SMALL USER_CHARGES @ATOM 1 C1 -1.8337 -6.5896 -1.6505 C.3 1 UNK 0.0000 2 O2 -0.4776 -6.6414 -2.0739 O.3 1 UNK 0.0000 3 C3 0.2707 -5.4831 -2.0175 C.2 1 UNK 0.0000 4 C4 -0.1570 -4.3139 -1.4782 C.2 1 UNK 0.0000 5 C5 0.6389 -3.0896 -1.4587 C.2 1 UNK 0.0000 6 C6 1.8842 -3.0904 -1.9877 C.2 1 UNK 0.0000 7 C7 2.4946 -4.2917 -2.5813 C.2 1 UNK 0.0000 8 O8 3.6441 -4.2902 -3.0247 O.2 1 UNK 0.0000 9 C9 1.6234 -5.5746 -2.6212 C.2 1 UNK 0.0000 10 O10 2.0620 -6.6028 -3.1408 O.2 1 UNK 0.0000 11 C11 0.0399 -1.8133 -0.8558 C.3 1 UNK 0.0000 12 C12 0.4300 -1.5411 0.6114 C.3 1 UNK 0.0000 13 C13 1.8005 -0.9162 0.7345 C.3 1 UNK 0.0000 14 C14 2.1287 -1.1260 2.2171 C.3 1 UNK 0.0000 15 O15 1.5077 -2.3816 2.4819 O.3 1 UNK 0.0000 16 C16 0.5293 -2.6764 1.6147 C.2 1 UNK 0.0000 17 O17 -0.1863 -3.6742 1.6105 O.2 1 UNK 0.0000 18 C18 1.8026 0.4967 0.1316 C.3 1 UNK 0.0000 19 N19 1.1352 1.4489 1.0155 N.pl3 1 UNK 0.0000 20 C20 1.5229 2.7928 0.9564 C.ar 1 UNK 0.0000 21 C21 2.8798 3.1860 0.9623 C.ar 1 UNK 0.0000 22 C22 3.2248 4.5495 0.8805 C.ar 1 UNK 0.0000 23 C23 2.2243 5.5459 0.8033 C.ar 1 UNK 0.0000 24 C24 0.8685 5.1451 0.8154 C.ar 1 UNK 0.0000 25 C25 0.5215 3.7820 0.8942 C.ar 1 UNK 0.0000 26 N26 2.5880 6.9754 0.7120 N.pl3 1 UNK 0.0000 27 O27 3.7788 7.2673 0.6784 O.co2 1 UNK 0.0000 28 O28 1.6813 7.8010 0.6714 O.co2 1 UNK 0.0000 29 C29 1.1569 0.4971 -1.2594 C.ar 1 UNK 0.0000 30 C30 1.3972 1.6067 -2.1073 C.ar 1 UNK 0.0000 31 C31 0.7884 1.6323 -3.3698 C.ar 1 UNK 0.0000 32 O32 0.8704 2.5836 -4.3338 O.3 1 UNK 0.0000 33 C33 0.0760 2.1218 -5.3969 C.3 1 UNK 0.0000 34 O34 -0.4853 0.8829 -5.0459 O.3 1 UNK 0.0000 35 C35 -0.0279 0.6099 -3.7983 C.ar 1 UNK 0.0000 36 C36 -0.2877 -0.5084 -2.9950 C.ar 1 UNK 0.0000 37 C37 0.3114 -0.5721 -1.7123 C.ar 1 UNK 0.0000 38 H38 -1.0438 -1.9461 -0.8618 H 1 UNK 0.0000 39 H39 -0.2998 -0.8449 1.0246 H 1 UNK 0.0000 40 H40 2.5125 -1.5164 0.1677 H 1 UNK 0.0000 41 H41 2.8464 0.7786 -0.0029 H 1 UNK 0.0000 42 H42 -2.2983 -7.5611 -1.8225 H 1 UNK 0.0000 43 H43 -2.4031 -5.8513 -2.2177 H 1 UNK 0.0000 44 H44 -1.9136 -6.3716 -0.5845 H 1 UNK 0.0000 45 H45 -1.1366 -4.2561 -1.0293 H 1 UNK 0.0000 46 H46 2.4820 -2.1923 -2.0053 H 1 UNK 0.0000 47 H47 1.6797 -0.3596 2.8492 H 1 UNK 0.0000 48 H48 3.2014 -1.1541 2.4063 H 1 UNK 0.0000 49 H49 0.1318 1.3321 1.0202 H 1 UNK 0.0000 50 H50 3.6720 2.4566 1.0378 H 1 UNK 0.0000 51 H51 4.2682 4.8321 0.8798 H 1 UNK 0.0000 52 H52 0.0855 5.8882 0.7601 H 1 UNK 0.0000 53 H53 -0.5235 3.5076 0.8938 H 1 UNK 0.0000 54 H54 2.0279 2.4251 -1.7941 H 1 UNK 0.0000 55 H55 -0.7196 2.8397 -5.6001 H 1 UNK 0.0000 56 H56 0.6912 2.0039 -6.2899 H 1 UNK 0.0000 57 H57 -0.9274 -1.2991 -3.3593 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 1 7 3 4 2 8 4 5 1 9 4 45 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 38 1 18 11 37 1 19 11 12 1 20 12 39 1 21 12 16 1 22 12 13 1 23 13 40 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 47 1 28 14 48 1 29 15 16 1 30 16 17 2 31 18 41 1 32 18 19 1 33 18 29 1 34 19 20 1 35 19 49 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 50 1 40 22 23 ar 41 22 51 1 42 23 24 ar 43 23 26 1 44 24 25 ar 45 24 52 1 46 25 53 1 47 26 27 2 48 26 28 1 49 29 37 ar 50 29 30 ar 51 30 31 ar 52 30 54 1 53 31 35 ar 54 31 32 1 55 32 33 1 56 33 34 1 57 33 55 1 58 33 56 1 59 34 35 1 60 35 36 ar 61 36 37 ar 62 36 57 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT