REMARK Name = BDB004119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.566 -0.224 2.148 0.00 0.00 +0.106 A ATOM 2 C LIG 1 2.500 -1.080 1.856 0.00 0.00 +0.029 A ATOM 3 C LIG 1 1.317 -0.555 1.334 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.189 0.823 1.111 0.00 0.00 -0.047 A ATOM 5 C LIG 1 2.255 1.673 1.439 0.00 0.00 +0.005 A ATOM 6 C LIG 1 3.440 1.155 1.964 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 5.062 -0.894 2.841 0.00 0.00 +0.061 S ATOM 8 O LIG 1 5.723 0.159 3.583 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 4.722 -2.149 3.477 0.00 0.00 -0.153 OA BRANCH 7 11 ATOM 10 C LIG 1 5.541 -2.353 0.619 0.00 0.00 +0.132 C ATOM 11 N LIG 1 6.011 -1.242 1.465 0.00 0.00 -0.168 NA BRANCH 11 12 ATOM 12 C LIG 1 6.665 -0.072 0.793 0.00 0.00 +0.165 C ATOM 13 C LIG 1 6.283 0.141 -0.668 0.00 0.00 +0.238 C ATOM 14 O LIG 1 5.407 0.942 -0.996 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 6.820 -0.684 -1.623 0.00 0.00 -0.255 N ATOM 16 H LIG 1 6.247 -0.579 -2.457 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.095 -0.529 -2.084 0.00 0.00 +0.219 C ATOM 18 O LIG 1 8.273 -0.382 -3.293 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.255 -0.481 -1.123 0.00 0.00 +0.096 C ATOM 20 C LIG 1 8.996 -1.046 0.263 0.00 0.00 +0.011 C ATOM 21 C LIG 1 8.162 -0.091 1.105 0.00 0.00 +0.030 C ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -0.097 1.391 0.560 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -1.105 1.684 1.675 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -2.383 2.365 1.175 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 -3.192 1.589 0.130 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 -3.663 0.216 0.622 0.00 0.00 +0.019 C BRANCH 26 27 ATOM 27 C LIG 1 -4.526 -0.512 -0.406 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 N LIG 1 -5.831 0.086 -0.560 0.00 0.00 -0.281 N ATOM 29 H LIG 1 -5.951 1.087 -0.512 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 -6.845 -0.567 -1.197 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.816 -1.735 -1.548 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.865 0.301 -1.382 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -9.086 -0.123 -2.041 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -9.796 -1.224 -1.246 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -9.978 1.128 -2.049 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.821 -0.542 -3.491 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12