# Name: ACHE and huperzine B_ligand # Creating user name: tripos # Creation time: Tue Apr 7 14:26:22 2009 # Modifying user name: tripos # Modification time: Tue Apr 7 14:36:25 2009 @MOLECULE ACHE and huperzine B_ligand 44 48 1 1 1 SMALL USER_CHARGES INVALID_CHARGES @ATOM 1 C1 4.5732 64.9300 62.8958 C.3 1 <1> 0.0000 2 C2 1.8692 68.3963 65.5906 C.3 1 <1> 0.0000 3 C3 1.1700 67.9944 64.2076 C.3 1 <1> 0.0000 4 C4 1.8362 67.0140 63.1436 C.3 1 <1> 0.0000 5 C5 3.4433 67.2086 62.9109 C.3 1 <1> 0.0000 6 C6 4.8017 67.3871 61.6110 C.3 1 <1> 0.0000 7 C7 3.7333 68.3930 62.1572 C.3 1 <1> 0.0000 8 N8 3.4547 68.5940 63.6193 N.3 1 <1> 0.0000 9 C7 5.2148 66.3516 62.7219 C.3 1 <1> 34.1800 10 H1 5.3533 64.2448 63.2591 H 1 <1> 0.0000 11 C9 5.6698 69.0934 65.4221 C.3 1 <1> 34.9200 12 C10 5.7832 68.4114 64.0312 C.3 1 <1> 36.4800 13 C11 4.7943 67.2032 63.8856 C.3 1 <1> 34.1200 14 C12 3.6148 67.4634 64.6759 C.3 1 <1> 35.0500 15 N2 3.3386 68.2476 65.8463 N.3 1 <1> 37.6500 16 C13 3.2084 65.9565 65.0094 C.3 1 <1> 33.8700 17 C14 3.3719 64.8700 63.8920 C.3 1 <1> 33.9300 18 C15 2.9511 63.4546 64.3209 C.3 1 <1> 33.5600 19 C90 4.2102 69.4400 65.8433 C.3 1 <1> 35.5700 20 H2 4.2181 64.5922 61.9111 H 1 <1> 0.0000 21 H3 1.6434 69.4620 65.7435 H 1 <1> 0.0000 22 H4 1.3668 67.8000 66.3664 H 1 <1> 0.0000 23 H5 0.9894 68.9397 63.6750 H 1 <1> 0.0000 24 H6 0.2072 67.5363 64.4783 H 1 <1> 0.0000 25 H7 1.3333 67.1707 62.1779 H 1 <1> 0.0000 26 H8 1.6662 65.9814 63.4823 H 1 <1> 0.0000 27 H9 3.6381 66.3522 62.2485 H 1 <1> 0.0000 28 H10 4.3802 66.8450 60.7517 H 1 <1> 0.0000 29 H11 5.6928 67.9466 61.2904 H 1 <1> 0.0000 30 H12 3.1892 69.0017 61.4201 H 1 <1> 0.0000 31 H13 4.1057 69.3943 63.9388 H 1 <1> 0.0000 32 H14 6.3040 66.2028 62.6820 H 1 <1> 0.0000 33 H15 6.2532 70.0256 65.3984 H 1 <1> 0.0000 34 H16 6.0947 68.4140 66.1757 H 1 <1> 0.0000 35 H17 5.5540 69.1536 63.2524 H 1 <1> 0.0000 36 H18 6.8121 68.0459 63.8980 H 1 <1> 0.0000 37 H19 2.1480 65.9639 65.3016 H 1 <1> 0.0000 38 H20 3.8222 65.6369 65.8645 H 1 <1> 0.0000 39 H21 2.5467 65.1497 63.2206 H 1 <1> 0.0000 40 H22 2.1028 63.5199 65.0182 H 1 <1> 0.0000 41 H23 3.7962 62.9554 64.8174 H 1 <1> 0.0000 42 H24 2.6531 62.8761 63.4341 H 1 <1> 0.0000 43 H25 3.8018 70.1769 65.1361 H 1 <1> 0.0000 44 H26 4.2253 69.8718 66.8549 H 1 <1> 0.0000 @BOND 1 9 1 1 2 17 1 1 3 15 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 13 5 1 8 9 6 1 9 6 7 1 10 14 16 1 11 14 15 1 12 13 14 1 13 13 12 1 14 9 13 1 15 5 7 1 16 14 8 1 17 7 8 1 18 17 18 1 19 16 17 1 20 12 11 1 21 11 19 1 22 15 19 1 23 1 10 1 24 1 20 1 25 2 21 1 26 2 22 1 27 3 23 1 28 3 24 1 29 4 25 1 30 4 26 1 31 5 27 1 32 6 28 1 33 6 29 1 34 7 30 1 35 8 31 1 36 9 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 @SUBSTRUCTURE 1 **** 9 TEMP 0 **** **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 19 0 0 0 0 0 0 0 0 9 0 11 12 13 14 15 16 17 18 19 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0