REMARK Name = BDB020722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.263 4.021 -1.460 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -1.182 3.465 -0.428 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -2.493 4.178 -0.196 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.798 2.348 0.242 0.00 0.00 +0.112 A ATOM 5 N LIG 1 0.433 1.748 -0.055 0.00 0.00 -0.311 N ATOM 6 C LIG 1 1.298 2.235 -1.020 0.00 0.00 +0.048 A ATOM 7 C LIG 1 2.405 1.417 -1.075 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.233 0.382 -0.115 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.013 0.618 0.493 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.914 3.408 -1.721 0.00 0.00 +0.032 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 3.107 -0.743 0.207 0.00 0.00 -0.009 A ATOM 12 C LIG 1 3.969 -1.259 -0.775 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.822 -2.329 -0.491 0.00 0.00 +0.166 A ATOM 14 C LIG 1 4.817 -2.874 0.803 0.00 0.00 +0.204 A ATOM 15 C LIG 1 3.945 -2.393 1.792 0.00 0.00 +0.166 A ATOM 16 C LIG 1 3.107 -1.317 1.488 0.00 0.00 +0.058 A BRANCH 13 17 ATOM 17 O LIG 1 5.697 -2.893 -1.385 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 5.591 -2.492 -2.744 0.00 0.00 +0.277 C ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 5.627 -3.955 1.080 0.00 0.00 -0.488 OA ATOM 20 C LIG 1 6.867 -3.502 1.617 0.00 0.00 +0.277 C ENDBRANCH 14 19 BRANCH 15 21 ATOM 21 O LIG 1 4.005 -3.010 3.015 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 2.913 -2.791 3.899 0.00 0.00 +0.277 C ENDBRANCH 15 21 ENDBRANCH 8 11 BRANCH 4 23 ATOM 23 C LIG 1 -1.694 1.778 1.281 0.00 0.00 +0.261 C ATOM 24 N LIG 1 -2.279 0.592 0.910 0.00 0.00 -0.306 N ATOM 25 H LIG 1 -1.922 0.117 0.089 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.881 2.339 2.354 0.00 0.00 -0.269 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.003 -0.195 1.883 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -3.826 -1.224 1.173 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.150 -2.544 0.956 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -1.982 -2.736 1.278 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -3.898 -3.527 0.362 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -3.422 -4.410 0.226 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -5.198 -3.373 -0.052 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -5.857 -4.556 -0.689 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -5.802 -2.189 0.128 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -5.106 -1.077 0.760 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -5.910 0.187 0.886 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 C LIG 1 -0.683 5.285 -2.191 0.00 0.00 +0.195 C BRANCH 38 40 ATOM 39 C LIG 1 -0.084 6.891 -3.811 0.00 0.00 +0.194 C ATOM 40 O LIG 1 0.294 5.689 -3.155 0.00 0.00 -0.378 OA ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9