REMARK Name = BDB039228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.567 -4.003 -0.795 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.325 -2.644 -0.700 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.986 -2.232 -0.298 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.697 -0.764 -0.476 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.684 0.143 -0.924 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.382 1.501 -1.096 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.112 2.010 -0.806 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.147 1.108 -0.342 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.179 1.245 0.042 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.646 -0.011 0.389 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.315 -0.908 0.276 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.058 -0.367 -1.279 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.420 -0.244 -0.180 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.390 -1.661 -0.541 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.696 -4.861 -0.712 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.036 -0.355 0.859 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.038 -0.645 2.373 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.908 -2.135 2.684 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.051 -2.959 2.067 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.647 -2.320 0.806 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.603 -1.528 0.030 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -4.168 -3.182 3.074 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.492 -2.388 3.943 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.821 -4.353 2.890 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.473 -4.892 2.155 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.169 -5.683 -1.106 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.883 -4.289 -0.995 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -0.900 2.523 0.041 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.433 2.903 1.427 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.953 2.578 -1.084 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.428 3.980 -1.384 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -1.653 4.835 -2.179 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.083 6.137 -2.444 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.288 6.595 -1.916 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.066 5.752 -1.125 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.640 4.450 -0.859 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7