@MOLECULE HT2LIG001084 82 83 1 SMALL USER_CHARGES @ATOM 1 C1 -14.7798 1.3141 0.6531 C.3 1 UNK 0.0000 2 C2 -14.4941 0.1679 -0.3266 C.3 1 UNK 0.0000 3 C3 -13.1891 -0.5904 -0.0329 C.3 1 UNK 0.0000 4 C4 -11.9231 0.2594 -0.2265 C.3 1 UNK 0.0000 5 C5 -10.6333 -0.5622 -0.0862 C.3 1 UNK 0.0000 6 C6 -9.3730 0.3046 -0.2230 C.3 1 UNK 0.0000 7 C7 -8.0779 -0.5202 -0.1865 C.3 1 UNK 0.0000 8 C8 -6.8231 0.3625 -0.2484 C.3 1 UNK 0.0000 9 C9 -5.5229 -0.4515 -0.3269 C.3 1 UNK 0.0000 10 C10 -4.2753 0.4429 -0.2735 C.3 1 UNK 0.0000 11 C11 -2.9676 -0.3430 -0.4487 C.3 1 UNK 0.0000 12 C12 -1.7310 0.5366 -0.2184 C.3 1 UNK 0.0000 13 C13 -0.4069 -0.2090 -0.4444 C.3 1 UNK 0.0000 14 C14 0.7989 0.6080 0.0453 C.3 1 UNK 0.0000 15 C15 2.1483 -0.1035 -0.1795 C.3 1 UNK 0.0000 16 C16 3.2857 0.4816 0.6613 C.2 1 UNK 0.0000 17 O17 3.1323 1.4799 1.3663 O.2 1 UNK 0.0000 18 O18 4.4191 -0.2256 0.5621 O.3 1 UNK 0.0000 19 C19 5.4810 0.0720 1.4561 C.3 1 UNK 0.0000 20 C20 6.8210 -0.5661 1.0234 C.3 1 UNK 0.0000 21 C21 7.8089 -0.3461 2.1911 C.3 1 UNK 0.0000 22 C22 6.6347 -2.0865 0.8368 C.3 1 UNK 0.0000 23 C23 7.3008 0.0980 -0.3075 C.3 1 UNK 0.0000 24 C24 8.8116 0.3349 -0.4322 C.2 1 UNK 0.0000 25 C25 9.3880 1.5185 -0.0990 C.2 1 UNK 0.0000 26 O26 8.6766 2.5625 0.3596 O.3 1 UNK 0.0000 27 C27 10.8412 1.7663 -0.1747 C.2 1 UNK 0.0000 28 O28 11.2969 2.8701 0.1263 O.2 1 UNK 0.0000 29 C29 11.6935 0.6268 -0.6029 C.ar 1 UNK 0.0000 30 C30 13.0984 0.7744 -0.6207 C.ar 1 UNK 0.0000 31 C31 13.9226 -0.2975 -1.0112 C.ar 1 UNK 0.0000 32 C32 13.3471 -1.5237 -1.3890 C.ar 1 UNK 0.0000 33 C33 11.9471 -1.6790 -1.3758 C.ar 1 UNK 0.0000 34 C34 11.1085 -0.6098 -0.9820 C.ar 1 UNK 0.0000 35 C35 9.6266 -0.7989 -0.9598 C.2 1 UNK 0.0000 36 O36 9.1109 -1.8420 -1.3608 O.2 1 UNK 0.0000 37 H37 -15.7479 1.7694 0.4406 H 1 UNK 0.0000 38 H38 -14.8000 0.9580 1.6835 H 1 UNK 0.0000 39 H39 -14.0280 2.1004 0.5818 H 1 UNK 0.0000 40 H40 -15.3251 -0.5380 -0.2877 H 1 UNK 0.0000 41 H41 -14.4759 0.5528 -1.3472 H 1 UNK 0.0000 42 H42 -13.1394 -1.4560 -0.6946 H 1 UNK 0.0000 43 H43 -13.2155 -0.9905 0.9814 H 1 UNK 0.0000 44 H44 -11.9466 0.7267 -1.2116 H 1 UNK 0.0000 45 H45 -11.9118 1.0723 0.4999 H 1 UNK 0.0000 46 H46 -10.6227 -1.0650 0.8821 H 1 UNK 0.0000 47 H47 -10.6210 -1.3476 -0.8436 H 1 UNK 0.0000 48 H48 -9.3565 1.0461 0.5773 H 1 UNK 0.0000 49 H49 -9.4137 0.8631 -1.1595 H 1 UNK 0.0000 50 H50 -8.0733 -1.2218 -1.0216 H 1 UNK 0.0000 51 H51 -8.0510 -1.1233 0.7221 H 1 UNK 0.0000 52 H52 -6.7972 1.0097 0.6296 H 1 UNK 0.0000 53 H53 -6.8847 1.0237 -1.1139 H 1 UNK 0.0000 54 H54 -5.5175 -1.0378 -1.2471 H 1 UNK 0.0000 55 H55 -5.4889 -1.1664 0.4968 H 1 UNK 0.0000 56 H56 -4.3378 1.2096 -1.0471 H 1 UNK 0.0000 57 H57 -4.2580 0.9704 0.6815 H 1 UNK 0.0000 58 H58 -2.9470 -1.1794 0.2512 H 1 UNK 0.0000 59 H59 -2.9335 -0.7768 -1.4486 H 1 UNK 0.0000 60 H60 -1.7694 1.4093 -0.8718 H 1 UNK 0.0000 61 H61 -1.7605 0.9205 0.8024 H 1 UNK 0.0000 62 H62 -0.4300 -1.1603 0.0895 H 1 UNK 0.0000 63 H63 -0.2945 -0.4488 -1.5031 H 1 UNK 0.0000 64 H64 0.8202 1.5794 -0.4513 H 1 UNK 0.0000 65 H65 0.6617 0.8129 1.1089 H 1 UNK 0.0000 66 H66 2.4261 -0.0681 -1.2324 H 1 UNK 0.0000 67 H67 2.0575 -1.1562 0.0876 H 1 UNK 0.0000 68 H68 5.6103 1.1525 1.5466 H 1 UNK 0.0000 69 H69 5.1964 -0.2892 2.4451 H 1 UNK 0.0000 70 H70 7.4204 -0.7682 3.1194 H 1 UNK 0.0000 71 H71 7.9838 0.7151 2.3722 H 1 UNK 0.0000 72 H72 8.7725 -0.8237 2.0128 H 1 UNK 0.0000 73 H73 6.2113 -2.5483 1.7295 H 1 UNK 0.0000 74 H74 7.5790 -2.5892 0.6303 H 1 UNK 0.0000 75 H75 5.9618 -2.3119 0.0082 H 1 UNK 0.0000 76 H76 6.9433 -0.4662 -1.1702 H 1 UNK 0.0000 77 H77 6.8130 1.0668 -0.4202 H 1 UNK 0.0000 78 H78 9.3114 3.2532 0.5199 H 1 UNK 0.0000 79 H79 13.5513 1.7125 -0.3290 H 1 UNK 0.0000 80 H80 14.9967 -0.1774 -1.0185 H 1 UNK 0.0000 81 H81 13.9801 -2.3479 -1.6876 H 1 UNK 0.0000 82 H82 11.5196 -2.6294 -1.6669 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 6 1 15 5 46 1 16 5 47 1 17 6 7 1 18 6 48 1 19 6 49 1 20 7 8 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 1 27 9 54 1 28 9 55 1 29 10 11 1 30 10 56 1 31 10 57 1 32 11 12 1 33 11 58 1 34 11 59 1 35 12 13 1 36 12 60 1 37 12 61 1 38 13 14 1 39 13 62 1 40 13 63 1 41 14 15 1 42 14 64 1 43 14 65 1 44 15 16 1 45 15 66 1 46 15 67 1 47 16 17 2 48 16 18 1 49 18 19 1 50 19 20 1 51 19 68 1 52 19 69 1 53 20 21 1 54 20 22 1 55 20 23 1 56 21 70 1 57 21 71 1 58 21 72 1 59 22 73 1 60 22 74 1 61 22 75 1 62 23 24 1 63 23 76 1 64 23 77 1 65 24 35 1 66 24 25 2 67 25 26 1 68 25 27 1 69 26 78 1 70 27 28 2 71 27 29 1 72 29 34 ar 73 29 30 ar 74 30 31 ar 75 30 79 1 76 31 32 ar 77 31 80 1 78 32 33 ar 79 32 81 1 80 33 34 ar 81 33 82 1 82 34 35 1 83 35 36 2 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT