@MOLECULE HT2LIG000004 50 54 1 SMALL USER_CHARGES @ATOM 1 C1 -8.5776 -6.8656 3.5270 C.3 1 UNK 0.0000 2 O2 -9.6426 -7.1735 4.4129 O.3 1 UNK 0.0000 3 C3 -10.3261 -6.1274 4.9980 C.ar 1 UNK 0.0000 4 C4 -9.8727 -4.7867 4.9821 C.ar 1 UNK 0.0000 5 C5 -10.6351 -3.7503 5.5723 C.ar 1 UNK 0.0000 6 C6 -11.8652 -4.0723 6.1843 C.ar 1 UNK 0.0000 7 C7 -12.3150 -5.4115 6.2537 C.ar 1 UNK 0.0000 8 O8 -13.4807 -5.8104 6.8766 O.3 1 UNK 0.0000 9 C9 -14.1822 -4.8446 7.6475 C.3 1 UNK 0.0000 10 C10 -11.5413 -6.4217 5.6523 C.ar 1 UNK 0.0000 11 O11 -12.0084 -7.7004 5.7180 O.3 1 UNK 0.0000 12 C12 -10.1628 -2.2879 5.5476 C.3 1 UNK 0.0000 13 C13 -9.4692 -1.8132 6.8400 C.3 1 UNK 0.0000 14 C14 -8.0989 -2.4270 6.9907 C.3 1 UNK 0.0000 15 C15 -7.7895 -2.2374 8.4796 C.3 1 UNK 0.0000 16 O16 -9.0823 -2.3289 9.0707 O.3 1 UNK 0.0000 17 C17 -10.0768 -2.0727 8.2078 C.2 1 UNK 0.0000 18 O18 -11.2771 -2.0119 8.4637 O.2 1 UNK 0.0000 19 C19 -7.1501 -1.8782 5.9131 C.3 1 UNK 0.0000 20 N20 -6.7332 -0.5341 6.2563 N.3 1 UNK 0.0000 21 C21 -7.8127 -1.8509 4.5347 C.ar 1 UNK 0.0000 22 C22 -6.9811 -1.6400 3.4082 C.ar 1 UNK 0.0000 23 C23 -7.5757 -1.5935 2.1393 C.ar 1 UNK 0.0000 24 O24 -6.9832 -1.4160 0.9321 O.3 1 UNK 0.0000 25 C25 -8.0207 -1.4628 -0.0141 C.3 1 UNK 0.0000 26 O26 -9.2409 -1.6635 0.6522 O.3 1 UNK 0.0000 27 C27 -8.9349 -1.7408 1.9715 C.ar 1 UNK 0.0000 28 C28 -9.7932 -1.9478 3.0611 C.ar 1 UNK 0.0000 29 C29 -9.2301 -2.0070 4.3602 C.ar 1 UNK 0.0000 30 H30 -11.0508 -1.6687 5.4092 H 1 UNK 0.0000 31 H31 -9.3531 -0.7307 6.7747 H 1 UNK 0.0000 32 H32 -8.1883 -3.5022 6.8257 H 1 UNK 0.0000 33 H33 -6.2613 -2.5098 5.8635 H 1 UNK 0.0000 34 H34 -7.7278 -6.4364 4.0588 H 1 UNK 0.0000 35 H35 -8.2368 -7.7818 3.0447 H 1 UNK 0.0000 36 H36 -8.8972 -6.1796 2.7406 H 1 UNK 0.0000 37 H37 -8.9352 -4.5425 4.5092 H 1 UNK 0.0000 38 H38 -12.4492 -3.2739 6.6146 H 1 UNK 0.0000 39 H39 -13.5430 -4.4017 8.4135 H 1 UNK 0.0000 40 H40 -14.5909 -4.0533 7.0178 H 1 UNK 0.0000 41 H41 -15.0181 -5.3252 8.1558 H 1 UNK 0.0000 42 H42 -12.8252 -7.6859 6.1959 H 1 UNK 0.0000 43 H43 -7.1112 -2.9988 8.8641 H 1 UNK 0.0000 44 H44 -7.3697 -1.2536 8.6902 H 1 UNK 0.0000 45 H45 -6.9528 0.0693 5.4735 H 1 UNK 0.0000 46 H46 -5.7289 -0.4988 6.3633 H 1 UNK 0.0000 47 H47 -5.9129 -1.5218 3.5127 H 1 UNK 0.0000 48 H48 -7.8449 -2.2838 -0.7106 H 1 UNK 0.0000 49 H49 -8.0557 -0.5230 -0.5663 H 1 UNK 0.0000 50 H50 -10.8538 -2.0790 2.9029 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 38 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 39 1 18 9 40 1 19 9 41 1 20 10 11 1 21 11 42 1 22 12 30 1 23 12 29 1 24 12 13 1 25 13 31 1 26 13 17 1 27 13 14 1 28 14 32 1 29 14 15 1 30 14 19 1 31 15 16 1 32 15 43 1 33 15 44 1 34 16 17 1 35 17 18 2 36 19 33 1 37 19 20 1 38 19 21 1 39 20 45 1 40 20 46 1 41 21 29 ar 42 21 22 ar 43 22 23 ar 44 22 47 1 45 23 27 ar 46 23 24 1 47 24 25 1 48 25 26 1 49 25 48 1 50 25 49 1 51 26 27 1 52 27 28 ar 53 28 29 ar 54 28 50 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT