REMARK Name = BDB030319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.410 0.155 -0.163 0.00 0.00 +0.061 A ATOM 2 C LIG 1 1.114 -0.306 -0.448 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.025 0.405 -0.033 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.162 1.608 0.691 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.041 2.318 1.117 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.311 1.853 0.855 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -2.518 0.612 0.125 0.00 0.00 +0.260 A ATOM 8 O LIG 1 -3.655 0.177 -0.064 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.315 2.724 1.384 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -2.771 3.816 2.022 0.00 0.00 +0.046 A ATOM 11 S LIG 1 -1.062 3.787 1.982 0.00 0.00 -0.096 S ATOM 12 C LIG 1 1.460 2.066 0.972 0.00 0.00 +0.012 A ATOM 13 N LIG 1 -1.362 -0.063 -0.324 0.00 0.00 -0.307 N ATOM 14 C LIG 1 2.577 1.345 0.547 0.00 0.00 +0.016 A ENDROOT BRANCH 1 15 ATOM 15 C LIG 1 3.562 -0.660 -0.636 0.00 0.00 +0.339 C ATOM 16 O LIG 1 3.434 -1.711 -1.244 0.00 0.00 -0.245 OA BRANCH 15 18 ATOM 17 C LIG 1 5.892 -0.802 -0.722 0.00 0.00 +0.280 C ATOM 18 O LIG 1 4.737 -0.074 -0.298 0.00 0.00 -0.464 OA ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 13 19 ATOM 19 C LIG 1 -1.578 -1.288 -1.100 0.00 0.00 +0.127 C BRANCH 19 20 ATOM 20 C LIG 1 -1.529 -2.569 -0.260 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C LIG 1 -2.630 -2.682 0.789 0.00 0.00 +0.157 C BRANCH 21 22 ATOM 22 O LIG 1 -3.915 -2.585 0.194 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 -4.106 -1.629 0.073 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 TORSDOF 6