@MOLECULE HT2LIG000040 57 62 1 SMALL USER_CHARGES @ATOM 1 C1 1.3292 6.0897 -1.3777 C.3 1 UNK 0.0000 2 O2 0.3681 6.0278 -0.3333 O.3 1 UNK 0.0000 3 C3 -0.0046 4.7778 0.1156 C.ar 1 UNK 0.0000 4 C4 0.3316 3.5592 -0.5247 C.ar 1 UNK 0.0000 5 C5 -0.0519 2.3149 0.0288 C.ar 1 UNK 0.0000 6 C6 -0.8080 2.2971 1.2259 C.ar 1 UNK 0.0000 7 C7 -1.1652 3.5044 1.8481 C.ar 1 UNK 0.0000 8 O8 -1.8921 3.5346 2.9961 O.3 1 UNK 0.0000 9 C9 -0.7664 4.7305 1.2975 C.ar 1 UNK 0.0000 10 O10 -1.1132 5.8892 1.9277 O.3 1 UNK 0.0000 11 C11 0.3606 1.0152 -0.6760 C.3 1 UNK 0.0000 12 C12 1.7461 0.4861 -0.2532 C.3 1 UNK 0.0000 13 C13 1.6890 -0.2073 1.0899 C.3 1 UNK 0.0000 14 C14 3.1530 -0.1987 1.5445 C.3 1 UNK 0.0000 15 O15 3.6566 0.9969 0.9603 O.3 1 UNK 0.0000 16 C16 2.9278 1.4247 -0.0795 C.2 1 UNK 0.0000 17 O17 3.1772 2.3817 -0.8092 O.2 1 UNK 0.0000 18 C18 0.9290 -1.5338 0.9334 C.3 1 UNK 0.0000 19 N19 1.7579 -2.5082 0.2140 N.pl3 1 UNK 0.0000 20 C20 1.1760 -3.7175 -0.1792 C.ar 1 UNK 0.0000 21 C21 1.3536 -4.8666 0.6181 C.ar 1 UNK 0.0000 22 C22 0.7840 -6.0941 0.2269 C.ar 1 UNK 0.0000 23 C23 0.0386 -6.1782 -0.9650 C.ar 1 UNK 0.0000 24 C24 -0.1317 -5.0342 -1.7686 C.ar 1 UNK 0.0000 25 C25 0.4418 -3.8081 -1.3799 C.ar 1 UNK 0.0000 26 C26 -0.4472 -1.2544 0.3043 C.ar 1 UNK 0.0000 27 C27 -1.4967 -2.1773 0.5410 C.ar 1 UNK 0.0000 28 C28 -2.7431 -1.9448 -0.0565 C.ar 1 UNK 0.0000 29 O29 -3.8735 -2.6920 0.0183 O.3 1 UNK 0.0000 30 C30 -4.8321 -2.0129 -0.7514 C.3 1 UNK 0.0000 31 O31 -4.2488 -0.8591 -1.2997 O.3 1 UNK 0.0000 32 C32 -2.9686 -0.8434 -0.8510 C.ar 1 UNK 0.0000 33 C33 -1.9674 0.1081 -1.0901 C.ar 1 UNK 0.0000 34 C34 -0.6956 -0.0855 -0.4951 C.ar 1 UNK 0.0000 35 H35 0.4072 1.2270 -1.7458 H 1 UNK 0.0000 36 H36 2.0590 -0.2433 -1.0012 H 1 UNK 0.0000 37 H37 1.1359 0.4203 1.7903 H 1 UNK 0.0000 38 H38 0.7529 -1.9407 1.9307 H 1 UNK 0.0000 39 H39 1.6105 7.1293 -1.5453 H 1 UNK 0.0000 40 H40 2.2363 5.5401 -1.1192 H 1 UNK 0.0000 41 H41 0.9259 5.7003 -2.3133 H 1 UNK 0.0000 42 H42 0.9089 3.5562 -1.4370 H 1 UNK 0.0000 43 H43 -1.1256 1.3660 1.6719 H 1 UNK 0.0000 44 H44 -1.9978 4.4574 3.1991 H 1 UNK 0.0000 45 H45 -0.7557 6.6065 1.4202 H 1 UNK 0.0000 46 H46 3.2498 -0.1893 2.6303 H 1 UNK 0.0000 47 H47 3.7127 -1.0464 1.1500 H 1 UNK 0.0000 48 H48 2.6343 -2.6741 0.6842 H 1 UNK 0.0000 49 H49 1.9198 -4.8182 1.5363 H 1 UNK 0.0000 50 H50 0.9182 -6.9716 0.8423 H 1 UNK 0.0000 51 H51 -0.4018 -7.1190 -1.2633 H 1 UNK 0.0000 52 H52 -0.7036 -5.0939 -2.6828 H 1 UNK 0.0000 53 H53 0.3045 -2.9325 -1.9979 H 1 UNK 0.0000 54 H54 -1.3393 -3.0580 1.1456 H 1 UNK 0.0000 55 H55 -5.1851 -2.6620 -1.5534 H 1 UNK 0.0000 56 H56 -5.6738 -1.7295 -0.1181 H 1 UNK 0.0000 57 H57 -2.1791 0.9810 -1.6900 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 3 9 ar 7 3 4 ar 8 4 5 ar 9 4 42 1 10 5 6 ar 11 5 11 1 12 6 7 ar 13 6 43 1 14 7 8 1 15 7 9 ar 16 8 44 1 17 9 10 1 18 10 45 1 19 11 35 1 20 11 34 1 21 11 12 1 22 12 36 1 23 12 16 1 24 12 13 1 25 13 37 1 26 13 14 1 27 13 18 1 28 14 15 1 29 14 46 1 30 14 47 1 31 15 16 1 32 16 17 2 33 18 38 1 34 18 19 1 35 18 26 1 36 19 20 1 37 19 48 1 38 20 25 ar 39 20 21 ar 40 21 22 ar 41 21 49 1 42 22 23 ar 43 22 50 1 44 23 24 ar 45 23 51 1 46 24 25 ar 47 24 52 1 48 25 53 1 49 26 34 ar 50 26 27 ar 51 27 28 ar 52 27 54 1 53 28 32 ar 54 28 29 1 55 29 30 1 56 30 31 1 57 30 55 1 58 30 56 1 59 31 32 1 60 32 33 ar 61 33 34 ar 62 33 57 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT