@MOLECULE HT2LIG000014 55 60 1 SMALL USER_CHARGES @ATOM 1 C1 2.4334 5.8677 -0.8703 C.3 1 UNK 0.0000 2 O2 1.5043 5.9847 0.2012 O.3 1 UNK 0.0000 3 C3 0.7735 4.8666 0.5449 C.2 1 UNK 0.0000 4 C4 0.6267 3.7774 -0.2490 C.2 1 UNK 0.0000 5 C5 -0.0938 2.5708 0.1467 C.2 1 UNK 0.0000 6 C6 -0.6581 2.5041 1.3755 C.2 1 UNK 0.0000 7 C7 -0.5858 3.6099 2.3463 C.2 1 UNK 0.0000 8 O8 -1.0948 3.5325 3.4657 O.2 1 UNK 0.0000 9 C9 0.1742 4.8867 1.9014 C.2 1 UNK 0.0000 10 O10 0.2594 5.8530 2.6623 O.2 1 UNK 0.0000 11 C11 -0.1942 1.3963 -0.8378 C.3 1 UNK 0.0000 12 C12 0.9979 0.4152 -0.8017 C.3 1 UNK 0.0000 13 C13 0.9207 -0.5183 0.3856 C.3 1 UNK 0.0000 14 C14 2.3512 -1.0625 0.4728 C.3 1 UNK 0.0000 15 O15 3.1257 0.0533 0.0479 O.3 1 UNK 0.0000 16 C16 2.4297 0.9160 -0.7015 C.2 1 UNK 0.0000 17 O17 2.8543 1.9341 -1.2411 O.2 1 UNK 0.0000 18 C18 -0.2695 -1.4807 0.2264 C.3 1 UNK 0.0000 19 N19 -0.0051 -2.5167 -0.7637 N.pl3 1 UNK 0.0000 20 C20 0.2351 -3.8388 -0.3675 C.ar 1 UNK 0.0000 21 C21 -0.1250 -4.8710 -1.2584 C.ar 1 UNK 0.0000 22 C22 0.0841 -6.2195 -0.9111 C.ar 1 UNK 0.0000 23 C23 0.6616 -6.5453 0.3289 C.ar 1 UNK 0.0000 24 F24 0.8598 -7.8408 0.6642 F 1 UNK 0.0000 25 C25 1.0319 -5.5226 1.2204 C.ar 1 UNK 0.0000 26 C26 0.8216 -4.1732 0.8755 C.ar 1 UNK 0.0000 27 C27 -1.5354 -0.7246 -0.1778 C.ar 1 UNK 0.0000 28 C28 -2.7700 -1.4052 -0.0483 C.ar 1 UNK 0.0000 29 C29 -3.9426 -0.7419 -0.4349 C.ar 1 UNK 0.0000 30 O30 -5.2228 -1.1886 -0.3929 O.3 1 UNK 0.0000 31 C31 -6.0125 -0.1340 -0.8803 C.3 1 UNK 0.0000 32 O32 -5.1780 0.9416 -1.2278 O.3 1 UNK 0.0000 33 C33 -3.9149 0.5396 -0.9378 C.ar 1 UNK 0.0000 34 C34 -2.7124 1.2455 -1.0887 C.ar 1 UNK 0.0000 35 C35 -1.5049 0.6113 -0.7028 C.ar 1 UNK 0.0000 36 H36 -0.2058 1.8338 -1.8381 H 1 UNK 0.0000 37 H37 -0.4786 -1.9356 1.1959 H 1 UNK 0.0000 38 H38 3.0981 5.0119 -0.7362 H 1 UNK 0.0000 39 H39 3.0566 6.7625 -0.9031 H 1 UNK 0.0000 40 H40 1.9277 5.7856 -1.8334 H 1 UNK 0.0000 41 H41 1.0686 3.7739 -1.2334 H 1 UNK 0.0000 42 H42 -1.1984 1.6258 1.6949 H 1 UNK 0.0000 43 H43 2.6155 -1.3798 1.4811 H 1 UNK 0.0000 44 H44 2.5153 -1.8941 -0.2126 H 1 UNK 0.0000 45 H45 -0.5269 -2.4005 -1.6229 H 1 UNK 0.0000 46 H46 -0.5719 -4.6412 -2.2145 H 1 UNK 0.0000 47 H47 -0.1990 -7.0074 -1.5932 H 1 UNK 0.0000 48 H48 1.4775 -5.7787 2.1702 H 1 UNK 0.0000 49 H49 1.1219 -3.4132 1.5795 H 1 UNK 0.0000 50 H50 -2.8130 -2.4135 0.3368 H 1 UNK 0.0000 51 H51 -6.5673 -0.4668 -1.7584 H 1 UNK 0.0000 52 H52 -6.7156 0.1828 -0.1088 H 1 UNK 0.0000 53 H53 -2.7209 2.2518 -1.4813 H 1 UNK 0.0000 54 H54 0.7469 0.0763 1.2837 H 1 UNK 0.0000 55 H55 0.9615 -0.1861 -1.7106 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 41 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 42 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 36 1 18 11 35 1 19 11 12 1 20 12 16 1 21 12 13 1 22 12 55 1 23 13 14 1 24 13 18 1 25 13 54 1 26 14 15 1 27 14 43 1 28 14 44 1 29 15 16 1 30 16 17 2 31 18 37 1 32 18 19 1 33 18 27 1 34 19 20 1 35 19 45 1 36 20 26 ar 37 20 21 ar 38 21 22 ar 39 21 46 1 40 22 23 ar 41 22 47 1 42 23 24 1 43 23 25 ar 44 25 26 ar 45 25 48 1 46 26 49 1 47 27 35 ar 48 27 28 ar 49 28 29 ar 50 28 50 1 51 29 33 ar 52 29 30 1 53 30 31 1 54 31 32 1 55 31 51 1 56 31 52 1 57 32 33 1 58 33 34 ar 59 34 35 ar 60 34 53 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT