REMARK Name = BDB005867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 1.436 1.417 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.598 0.155 1.113 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.707 -0.604 0.768 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.741 0.330 0.721 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -4.023 -0.032 0.309 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.192 -1.358 -0.036 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.207 -2.283 0.041 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.960 -1.948 0.465 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.323 1.561 1.135 0.00 0.00 -0.227 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.498 -1.872 -0.515 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.617 -1.130 -0.447 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -6.773 -0.212 -0.072 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.612 -1.883 -0.938 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.782 -1.546 -1.017 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.097 -3.090 -1.329 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.700 -3.043 -1.027 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.031 -3.059 0.593 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.637 -3.814 -0.519 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.246 -4.877 -0.358 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.765 -5.794 -1.712 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.704 -5.169 0.917 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.334 -4.482 2.024 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.541 -3.465 1.836 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.232 2.600 3.301 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -0.165 2.422 1.968 0.00 0.00 +0.018 C BRANCH 25 26 ATOM 26 C LIG 1 0.696 3.322 1.162 0.00 0.00 -0.015 A ATOM 27 C LIG 1 0.195 3.897 -0.015 0.00 0.00 +0.008 A ATOM 28 C LIG 1 0.998 4.724 -0.804 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.314 4.983 -0.427 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.829 4.414 0.736 0.00 0.00 +0.001 A ATOM 31 C LIG 1 2.026 3.588 1.526 0.00 0.00 +0.008 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 0.795 -0.270 1.136 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.590 0.071 -0.141 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.168 -0.753 -1.360 0.00 0.00 +0.005 C ATOM 35 C LIG 1 1.895 -0.297 -2.630 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.376 0.061 -2.417 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.606 1.573 -2.501 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.911 -0.513 -1.103 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.100 -0.093 0.126 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6