# # Creating user name: haogf InsightII # Creation time: Mon Jan 7 12:09:11 2008 @MOLECULE IHP 48 48 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 1.6297 -1.2468 5.9221 C.3 1 IHP1 0.0500 **** 2 C2 0.2376 -1.8441 5.7684 C.3 1 IHP1 0.0500 **** 3 C3 -0.7285 -1.1126 6.6770 C.3 1 IHP1 0.0500 **** 4 C4 -0.7969 0.3911 6.2948 C.3 1 IHP1 0.0500 **** 5 C5 0.5790 1.0561 6.4665 C.3 1 IHP1 0.0500 **** 6 C6 1.6502 0.2763 5.6811 C.3 1 IHP1 0.0500 **** 7 O11 2.4012 -1.8415 4.8845 O.3 1 IHP1 -0.5000 **** 8 P1 3.5616 -2.9314 5.0443 P 1 IHP1 1.2000 **** 9 O21 4.4816 -2.7208 3.8912 O.2 1 IHP1 -0.8500 **** 10 O31 4.2168 -2.7830 6.3743 O.2 1 IHP1 -0.8500 **** 11 O41 2.7616 -4.3105 5.1786 O.3 1 IHP1 -0.5000 **** 12 O12 -0.2102 -1.5901 4.4395 O.3 1 IHP1 -0.5000 **** 13 P2 -0.1649 -2.5540 3.1632 P 1 IHP1 1.2000 **** 14 O22 0.5087 -1.8130 2.0599 O.2 1 IHP1 -0.8500 **** 15 O32 0.4657 -3.8468 3.5520 O.2 1 IHP1 -0.8500 **** 16 O42 -1.7148 -2.8479 2.8956 O.3 1 IHP1 -0.5000 **** 17 O13 -1.9970 -1.6979 6.4383 O.3 1 IHP1 -0.5000 **** 18 P3 -2.4852 -3.0131 7.2078 P 1 IHP1 1.2000 **** 19 O23 -1.6075 -4.2152 7.1402 O.2 1 IHP1 -0.8500 **** 20 O33 -3.9839 -3.2855 6.7182 O.3 1 IHP1 -0.5000 **** 21 O43 -2.6060 -2.4898 8.5978 O.2 1 IHP1 -0.8500 **** 22 O14 -1.6910 1.0003 7.2047 O.3 1 IHP1 -0.5000 **** 23 P4 -2.9564 1.9092 6.8404 P 1 IHP1 1.2000 **** 24 O24 -2.9608 3.1784 7.6210 O.2 1 IHP1 -0.8500 **** 25 O34 -3.0717 2.0806 5.3648 O.2 1 IHP1 -0.8500 **** 26 O44 -4.2000 0.9582 7.1705 O.3 1 IHP1 -0.5000 **** 27 O15 0.4990 2.4097 5.9735 O.3 1 IHP1 -0.5000 **** 28 P5 0.9081 3.6600 6.8843 P 1 IHP1 1.2000 **** 29 O25 2.2673 3.3676 7.4203 O.2 1 IHP1 -0.8500 **** 30 O35 -0.2696 3.7205 7.9657 O.3 1 IHP1 -0.5000 **** 31 O45 0.8164 4.7450 5.8672 O.2 1 IHP1 -0.8500 **** 32 O16 2.9709 0.7503 5.9917 O.3 1 IHP1 -0.5000 **** 33 P6 3.8448 1.5982 4.9537 P 1 IHP1 1.2000 **** 34 O26 3.2699 1.6218 3.5793 O.2 1 IHP1 -0.8500 **** 35 O36 5.1677 0.9287 5.1012 O.2 1 IHP1 -0.8500 **** 36 O46 3.8872 3.0233 5.6798 O.3 1 IHP1 -0.5000 **** 37 H1 1.9905 -1.4253 6.9135 H 1 IHP1 0.1000 **** 38 H2 0.2750 -2.8885 5.9981 H 1 IHP1 0.1000 **** 39 H3 -0.4246 -1.1854 7.7004 H 1 IHP1 0.1000 **** 40 H4 -1.1083 0.4978 5.2767 H 1 IHP1 0.1000 **** 41 H5 0.8526 1.0566 7.5010 H 1 IHP1 0.1000 **** 42 H6 1.4055 0.4525 4.6544 H 1 IHP1 0.1000 **** 43 H46 3.8318 2.8998 6.6302 H 1 IHP1 0.3500 **** 44 H35 -1.0402 4.1403 7.5766 H 1 IHP1 0.3500 **** 45 H44 -4.7333 0.8429 6.3806 H 1 IHP1 0.3500 **** 46 H42 -1.9351 -2.6063 1.9930 H 1 IHP1 0.3500 **** 47 H33 -4.0757 -3.0131 5.8022 H 1 IHP1 0.3500 **** 48 H41 2.4511 -4.5859 4.3129 H 1 IHP1 0.3500 **** @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 37 1 5 2 3 1 6 2 12 1 7 2 38 1 8 3 4 1 9 3 17 1 10 3 39 1 11 4 5 1 12 4 22 1 13 4 40 1 14 5 6 1 15 5 27 1 16 5 41 1 17 6 32 1 18 6 42 1 19 7 8 1 20 8 9 ar 21 8 10 ar 22 8 11 1 23 11 48 1 24 12 13 1 25 13 14 ar 26 13 15 ar 27 13 16 1 28 16 46 1 29 17 18 1 30 18 19 ar 31 18 20 1 32 18 21 ar 33 20 47 1 34 22 23 1 35 23 24 ar 36 23 25 ar 37 23 26 1 38 26 45 1 39 27 28 1 40 28 29 ar 41 28 30 1 42 28 31 ar 43 30 44 1 44 32 33 1 45 33 34 ar 46 33 35 ar 47 33 36 1 48 36 43 1 @SUBSTRUCTURE 1 IHP1 1 **** 0 **** **** @SET LAB$A_TYPE STATIC ATOMS 48 1 2 3 4 5 6 7 8 9 10 11 12 13 14 \ 15 16 17 18 19 20 21 22 23 24 25 26 27 28 \ 29 30 31 32 33 34 35 36 37 38 39 40 41 42 \ 43 44 45 46 47 48