REMARK Name = BDB010106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.533 -0.845 -1.302 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.471 -0.015 -0.977 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.303 -0.641 -1.363 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.741 -1.807 -1.970 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.068 -2.720 -2.526 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.359 -2.384 -2.429 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.874 -1.279 -1.844 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.062 -0.368 -1.280 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.099 -1.916 -1.936 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.276 0.098 1.899 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.771 -0.066 0.496 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.424 -0.375 0.261 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.944 -0.554 -1.043 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.839 -0.474 -2.115 0.00 0.00 +0.011 A ATOM 15 C LIG 1 6.185 -0.185 -1.891 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.648 0.021 -0.591 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.371 -3.337 -3.009 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.586 -3.228 -2.965 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.816 -4.405 -3.627 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.582 -4.923 -3.948 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.580 0.754 -0.660 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.949 1.179 0.005 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.975 0.869 -0.206 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 -4.067 0.451 -1.202 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -5.464 1.110 -1.000 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.070 2.159 -2.055 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -4.046 1.145 -2.595 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -3.167 0.236 1.189 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 -2.985 -1.284 1.278 0.00 0.00 +0.030 C BRANCH 29 30 ATOM 30 C LIG 1 -3.215 -1.800 2.695 0.00 0.00 +0.156 C BRANCH 30 31 ATOM 31 O LIG 1 -2.229 -1.262 3.568 0.00 0.00 -0.395 OA ATOM 32 H LIG 1 -2.412 -1.627 4.452 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 33 ATOM 33 C LIG 1 1.598 1.349 -0.480 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 1.599 1.468 1.030 0.00 0.00 -0.028 A ATOM 35 C LIG 1 2.273 2.557 1.611 0.00 0.00 +0.007 A ATOM 36 C LIG 1 2.282 2.741 2.997 0.00 0.00 +0.020 A ATOM 37 C LIG 1 1.604 1.845 3.819 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 1.611 2.074 5.523 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 0.920 0.769 3.265 0.00 0.00 +0.020 A ATOM 40 C LIG 1 0.916 0.581 1.880 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12