@MOLECULE HT2LIG000026 67 72 1 SMALL USER_CHARGES @ATOM 1 C1 6.7980 6.2323 4.0355 C.3 1 UNK 0.0000 2 O2 5.7941 5.3547 3.5558 O.3 1 UNK 0.0000 3 C3 5.4871 5.3561 2.2407 C.2 1 UNK 0.0000 4 O4 6.0470 6.1038 1.4375 O.2 1 UNK 0.0000 5 C5 4.4045 4.3665 1.8971 C.ar 1 UNK 0.0000 6 C6 3.6401 3.7889 2.9426 C.ar 1 UNK 0.0000 7 C7 2.6127 2.8653 2.6784 C.ar 1 UNK 0.0000 8 C8 2.3137 2.4867 1.3584 C.ar 1 UNK 0.0000 9 N9 1.2813 1.5546 1.1652 N.pl3 1 UNK 0.0000 10 C10 0.7925 1.1518 -0.1472 C.3 1 UNK 0.0000 11 C11 1.5790 -0.0432 -0.7288 C.3 1 UNK 0.0000 12 C12 3.1051 -0.1310 -0.5935 C.3 1 UNK 0.0000 13 O13 3.3491 -1.5291 -0.6898 O.3 1 UNK 0.0000 14 C14 2.2809 -2.2676 -0.3702 C.2 1 UNK 0.0000 15 O15 2.2307 -3.4913 -0.2773 O.2 1 UNK 0.0000 16 C16 1.1254 -1.3280 -0.0737 C.3 1 UNK 0.0000 17 C17 -0.3158 -1.6917 -0.4780 C.3 1 UNK 0.0000 18 C18 -0.4770 -2.1582 -1.9334 C.ar 1 UNK 0.0000 19 C19 -0.9090 -1.2771 -2.9529 C.ar 1 UNK 0.0000 20 C20 -1.0705 -1.7315 -4.2831 C.ar 1 UNK 0.0000 21 O21 -1.5109 -0.9442 -5.3287 O.3 1 UNK 0.0000 22 C22 -1.9440 0.3757 -5.0324 C.3 1 UNK 0.0000 23 C23 -0.7628 -3.0708 -4.5885 C.ar 1 UNK 0.0000 24 O24 -0.9085 -3.4751 -5.8821 O.3 1 UNK 0.0000 25 C25 -0.3143 -3.9678 -3.5962 C.ar 1 UNK 0.0000 26 O26 -0.0117 -5.2569 -3.9829 O.3 1 UNK 0.0000 27 C27 0.6975 -6.0791 -3.0678 C.3 1 UNK 0.0000 28 C28 -0.2023 -3.5025 -2.2643 C.ar 1 UNK 0.0000 29 C29 -1.2239 -0.4989 -0.1573 C.ar 1 UNK 0.0000 30 C30 -2.6147 -0.7313 -0.0160 C.ar 1 UNK 0.0000 31 C31 -3.4505 0.3652 0.2398 C.ar 1 UNK 0.0000 32 O32 -4.7972 0.3866 0.4026 O.3 1 UNK 0.0000 33 C33 -5.1347 1.7309 0.6305 C.3 1 UNK 0.0000 34 O34 -3.9659 2.5094 0.6008 O.3 1 UNK 0.0000 35 C35 -2.9507 1.6430 0.3569 C.ar 1 UNK 0.0000 36 C36 -1.5809 1.9120 0.2291 C.ar 1 UNK 0.0000 37 C37 -0.7019 0.8336 -0.0346 C.ar 1 UNK 0.0000 38 C38 3.0646 3.0545 0.3035 C.ar 1 UNK 0.0000 39 C39 4.1002 3.9809 0.5595 C.ar 1 UNK 0.0000 40 O40 4.7924 4.4652 -0.5170 O.3 1 UNK 0.0000 41 H41 0.8719 1.9949 -0.8345 H 1 UNK 0.0000 42 H42 1.3489 -0.1004 -1.7937 H 1 UNK 0.0000 43 H43 1.1413 -1.1854 1.0071 H 1 UNK 0.0000 44 H44 -0.6352 -2.5171 0.1613 H 1 UNK 0.0000 45 H45 6.5338 7.2715 3.8348 H 1 UNK 0.0000 46 H46 6.9135 6.1114 5.1123 H 1 UNK 0.0000 47 H47 7.7576 6.0197 3.5625 H 1 UNK 0.0000 48 H48 3.8253 4.0501 3.9743 H 1 UNK 0.0000 49 H49 2.0581 2.4484 3.5068 H 1 UNK 0.0000 50 H50 0.6775 1.3375 1.9477 H 1 UNK 0.0000 51 H51 3.6264 0.4248 -1.3723 H 1 UNK 0.0000 52 H52 3.4527 0.2149 0.3798 H 1 UNK 0.0000 53 H53 -1.1250 -0.2512 -2.7017 H 1 UNK 0.0000 54 H54 -1.1228 0.9900 -4.6606 H 1 UNK 0.0000 55 H55 -2.3200 0.8441 -5.9419 H 1 UNK 0.0000 56 H56 -2.7554 0.3760 -4.3025 H 1 UNK 0.0000 57 H57 -1.2285 -2.7420 -6.3870 H 1 UNK 0.0000 58 H58 0.0787 -6.3473 -2.2109 H 1 UNK 0.0000 59 H59 0.9882 -7.0031 -3.5673 H 1 UNK 0.0000 60 H60 1.6100 -5.5938 -2.7170 H 1 UNK 0.0000 61 H61 0.1097 -4.1713 -1.4776 H 1 UNK 0.0000 62 H62 -3.0311 -1.7233 -0.1158 H 1 UNK 0.0000 63 H63 -5.6146 1.8278 1.6051 H 1 UNK 0.0000 64 H64 -5.8211 2.0717 -0.1456 H 1 UNK 0.0000 65 H65 -1.2095 2.9211 0.3344 H 1 UNK 0.0000 66 H66 2.8642 2.7786 -0.7189 H 1 UNK 0.0000 67 H67 4.4677 4.2026 -1.3634 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 39 ar 9 5 6 ar 10 6 7 ar 11 6 48 1 12 7 8 ar 13 7 49 1 14 8 9 1 15 8 38 ar 16 9 10 1 17 9 50 1 18 10 41 1 19 10 37 1 20 10 11 1 21 11 42 1 22 11 16 1 23 11 12 1 24 12 13 1 25 12 51 1 26 12 52 1 27 13 14 1 28 14 15 2 29 14 16 1 30 16 43 1 31 16 17 1 32 17 44 1 33 17 18 1 34 17 29 1 35 18 28 ar 36 18 19 ar 37 19 20 ar 38 19 53 1 39 20 21 1 40 20 23 ar 41 21 22 1 42 22 54 1 43 22 55 1 44 22 56 1 45 23 24 1 46 23 25 ar 47 24 57 1 48 25 26 1 49 25 28 ar 50 26 27 1 51 27 58 1 52 27 59 1 53 27 60 1 54 28 61 1 55 29 37 ar 56 29 30 ar 57 30 31 ar 58 30 62 1 59 31 35 ar 60 31 32 1 61 32 33 1 62 33 34 1 63 33 63 1 64 33 64 1 65 34 35 1 66 35 36 ar 67 36 37 ar 68 36 65 1 69 38 39 ar 70 38 66 1 71 39 40 1 72 40 67 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT