@MOLECULE HT2LIG000348 81 85 1 SMALL USER_CHARGES @ATOM 1 C1 2.0484 5.8780 -0.9020 C.3 1 UNK 0.0000 2 C2 2.1485 4.4369 -1.4117 C.2 1 UNK 0.0000 3 C3 1.6143 3.9655 -2.5643 C.2 1 UNK 0.0000 4 C4 2.9422 3.5329 -0.4626 C.3 1 UNK 0.0000 5 C5 4.4644 3.7505 -0.6390 C.3 1 UNK 0.0000 6 C6 5.0958 2.3573 -0.8479 C.3 1 UNK 0.0000 7 C7 4.1253 1.3661 -0.1738 C.3 1 UNK 0.0000 8 C8 4.1302 -0.0690 -0.7696 C.3 1 UNK 0.0000 9 C9 2.9332 -0.9004 -0.2354 C.3 1 UNK 0.0000 10 C10 1.5164 -0.2788 -0.5078 C.3 1 UNK 0.0000 11 C11 1.3154 -0.4115 -2.0575 C.3 1 UNK 0.0000 12 C12 1.5298 1.2411 -0.0883 C.3 1 UNK 0.0000 13 C13 0.1816 1.9147 -0.3913 C.3 1 UNK 0.0000 14 C14 -0.9684 1.2091 0.3410 C.3 1 UNK 0.0000 15 C15 -1.0402 -0.3100 0.0234 C.3 1 UNK 0.0000 16 C16 -2.3562 -1.0389 0.5240 C.3 1 UNK 0.0000 17 C17 -2.5129 -0.9544 2.0714 C.3 1 UNK 0.0000 18 C18 -3.5972 -0.3435 -0.1123 C.3 1 UNK 0.0000 19 C19 -4.9181 -1.1234 0.0397 C.3 1 UNK 0.0000 20 C20 -4.8197 -2.5514 -0.5123 C.3 1 UNK 0.0000 21 O21 -4.7109 -2.4572 -1.9218 O.3 1 UNK 0.0000 22 C22 -3.6329 -3.3591 0.0908 C.3 1 UNK 0.0000 23 C23 -3.5047 -4.6838 -0.7052 C.3 1 UNK 0.0000 24 C24 -3.9645 -3.7734 1.5431 C.3 1 UNK 0.0000 25 C25 -2.3135 -2.5109 -0.0293 C.3 1 UNK 0.0000 26 C26 -1.0204 -3.2410 0.4033 C.3 1 UNK 0.0000 27 C27 0.2248 -2.5150 -0.1330 C.3 1 UNK 0.0000 28 C28 0.3461 -1.0266 0.3052 C.3 1 UNK 0.0000 29 C29 0.6632 -1.0482 1.8365 C.3 1 UNK 0.0000 30 C30 2.7793 1.9992 -0.6329 C.3 1 UNK 0.0000 31 C31 4.4759 1.3282 1.3515 C.2 1 UNK 0.0000 32 S32 3.7273 2.0584 2.6471 S.2 1 UNK 0.0000 33 O33 5.6098 0.6346 1.5306 O.3 1 UNK 0.0000 34 H34 2.6482 3.8022 0.5516 H 1 UNK 0.0000 35 H35 1.6067 1.2949 0.9874 H 1 UNK 0.0000 36 H36 -1.1682 -0.3446 -1.0540 H 1 UNK 0.0000 37 H37 -5.7549 -3.0744 -0.3036 H 1 UNK 0.0000 38 H38 -2.2007 -2.3936 -1.1091 H 1 UNK 0.0000 39 H39 2.7569 1.8680 -1.7104 H 1 UNK 0.0000 40 H40 1.5366 6.5662 -1.5759 H 1 UNK 0.0000 41 H41 1.5135 5.8959 0.0481 H 1 UNK 0.0000 42 H42 3.0464 6.2805 -0.7281 H 1 UNK 0.0000 43 H43 1.0931 3.8900 -3.5069 H 1 UNK 0.0000 44 H44 1.2209 4.9431 -2.7691 H 1 UNK 0.0000 45 H45 4.8722 4.2253 0.2548 H 1 UNK 0.0000 46 H46 4.7012 4.4048 -1.4795 H 1 UNK 0.0000 47 H47 6.1152 2.3131 -0.4612 H 1 UNK 0.0000 48 H48 5.1620 2.1472 -1.9161 H 1 UNK 0.0000 49 H49 4.1035 -0.0260 -1.8576 H 1 UNK 0.0000 50 H50 5.0614 -0.5926 -0.5521 H 1 UNK 0.0000 51 H51 3.1148 -1.0340 0.8253 H 1 UNK 0.0000 52 H52 2.9879 -1.9040 -0.6581 H 1 UNK 0.0000 53 H53 2.0408 0.1497 -2.6379 H 1 UNK 0.0000 54 H54 1.4397 -1.4351 -2.4049 H 1 UNK 0.0000 55 H55 0.3506 -0.0692 -2.4190 H 1 UNK 0.0000 56 H56 0.2049 2.9538 -0.0638 H 1 UNK 0.0000 57 H57 -0.0117 1.9408 -1.4626 H 1 UNK 0.0000 58 H58 -1.8875 1.7152 0.0551 H 1 UNK 0.0000 59 H59 -0.8547 1.3819 1.4096 H 1 UNK 0.0000 60 H60 -3.5422 -0.8116 2.3901 H 1 UNK 0.0000 61 H61 -2.1713 -1.8520 2.5804 H 1 UNK 0.0000 62 H62 -1.9713 -0.1169 2.5040 H 1 UNK 0.0000 63 H63 -3.4223 -0.1809 -1.1768 H 1 UNK 0.0000 64 H64 -3.7468 0.6449 0.3202 H 1 UNK 0.0000 65 H65 -5.7168 -0.5820 -0.4682 H 1 UNK 0.0000 66 H66 -5.2278 -1.1572 1.0825 H 1 UNK 0.0000 67 H67 -5.4694 -2.0048 -2.2555 H 1 UNK 0.0000 68 H68 -2.8470 -5.4017 -0.2166 H 1 UNK 0.0000 69 H69 -3.1172 -4.5156 -1.7107 H 1 UNK 0.0000 70 H70 -4.4732 -5.1726 -0.8143 H 1 UNK 0.0000 71 H71 -3.1233 -4.2759 2.0202 H 1 UNK 0.0000 72 H72 -4.8053 -4.4674 1.5675 H 1 UNK 0.0000 73 H73 -4.2485 -2.9363 2.1740 H 1 UNK 0.0000 74 H74 -0.9932 -4.2484 -0.0066 H 1 UNK 0.0000 75 H75 -0.9730 -3.3732 1.4816 H 1 UNK 0.0000 76 H76 1.1158 -3.0718 0.1579 H 1 UNK 0.0000 77 H77 0.1647 -2.6002 -1.2148 H 1 UNK 0.0000 78 H78 -0.0657 -1.6017 2.4119 H 1 UNK 0.0000 79 H79 0.7039 -0.0635 2.2948 H 1 UNK 0.0000 80 H80 1.5903 -1.5594 2.0772 H 1 UNK 0.0000 81 H81 5.7866 0.6608 2.4574 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 2 6 2 4 1 7 3 43 1 8 3 44 1 9 4 34 1 10 4 30 1 11 4 5 1 12 5 6 1 13 5 45 1 14 5 46 1 15 6 7 1 16 6 47 1 17 6 48 1 18 7 30 1 19 7 8 1 20 7 31 1 21 8 9 1 22 8 49 1 23 8 50 1 24 9 10 1 25 9 51 1 26 9 52 1 27 10 28 1 28 10 11 1 29 10 12 1 30 11 53 1 31 11 54 1 32 11 55 1 33 12 35 1 34 12 13 1 35 12 30 1 36 13 14 1 37 13 56 1 38 13 57 1 39 14 15 1 40 14 58 1 41 14 59 1 42 15 36 1 43 15 28 1 44 15 16 1 45 16 25 1 46 16 17 1 47 16 18 1 48 17 60 1 49 17 61 1 50 17 62 1 51 18 19 1 52 18 63 1 53 18 64 1 54 19 20 1 55 19 65 1 56 19 66 1 57 20 37 1 58 20 21 1 59 20 22 1 60 21 67 1 61 22 23 1 62 22 24 1 63 22 25 1 64 23 68 1 65 23 69 1 66 23 70 1 67 24 71 1 68 24 72 1 69 24 73 1 70 25 38 1 71 25 26 1 72 26 27 1 73 26 74 1 74 26 75 1 75 27 28 1 76 27 76 1 77 27 77 1 78 28 29 1 79 29 78 1 80 29 79 1 81 29 80 1 82 30 39 1 83 31 32 2 84 31 33 1 85 33 81 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT