REMARK Name = BDB005210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.112 0.838 -0.419 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.195 -0.128 -0.317 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -3.446 0.518 -0.317 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -4.645 -0.219 -0.244 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -4.501 -1.594 -0.157 0.00 0.00 +0.122 A ATOM 6 N LIG 1 -3.325 -2.244 -0.141 0.00 0.00 -0.239 NA ATOM 7 S LIG 1 -3.252 2.238 -0.388 0.00 0.00 -0.095 S ATOM 8 C LIG 1 -2.174 -1.547 -0.223 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -1.563 2.138 -0.460 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.083 0.062 -0.625 0.00 0.00 +0.035 A ATOM 11 C LIG 1 2.526 0.644 0.515 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.152 0.904 0.583 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.319 0.579 -0.490 0.00 0.00 -0.017 A ATOM 14 C LIG 1 0.869 -0.009 -1.632 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.242 -0.268 -1.695 0.00 0.00 +0.024 A BRANCH 10 19 ATOM 16 N LIG 1 6.675 -0.472 -0.336 0.00 0.00 -0.269 N ATOM 17 H LIG 1 6.579 -1.236 -0.987 0.00 0.00 +0.156 HD ATOM 18 C LIG 1 5.492 0.121 0.083 0.00 0.00 +0.308 C ATOM 19 N LIG 1 4.453 -0.242 -0.766 0.00 0.00 -0.269 N ATOM 20 H LIG 1 4.728 -0.638 -1.651 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 5.378 0.853 1.056 0.00 0.00 -0.252 OA BRANCH 16 25 ATOM 22 C LIG 1 10.618 0.017 1.115 0.00 0.00 +0.120 A ATOM 23 C LIG 1 9.605 0.857 1.576 0.00 0.00 +0.047 A ATOM 24 C LIG 1 8.289 0.718 1.117 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.969 -0.270 0.188 0.00 0.00 +0.035 A ATOM 26 C LIG 1 8.989 -1.107 -0.280 0.00 0.00 +0.027 A ATOM 27 C LIG 1 10.306 -0.968 0.180 0.00 0.00 +0.047 A BRANCH 22 29 ATOM 28 C LIG 1 12.918 -0.577 1.216 0.00 0.00 +0.277 C ATOM 29 O LIG 1 11.854 0.263 1.645 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 16 25 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 C LIG 1 -5.946 0.408 -0.262 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -6.961 0.125 0.628 0.00 0.00 +0.117 A ATOM 32 N LIG 1 -8.014 0.921 0.275 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -7.766 1.683 -0.804 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -6.506 1.376 -1.125 0.00 0.00 +0.143 A BRANCH 32 35 ATOM 35 C LIG 1 -9.303 1.003 0.933 0.00 0.00 +0.177 C BRANCH 35 36 ATOM 36 C LIG 1 -10.402 0.193 0.245 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 O LIG 1 -10.114 -1.217 0.278 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 -9.382 -1.385 -0.346 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -10.696 0.611 -1.200 0.00 0.00 +0.189 C BRANCH 39 40 ATOM 40 O LIG 1 -11.859 -0.085 -1.659 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -11.779 -1.002 -1.334 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 4 30 BRANCH 8 42 ATOM 42 N LIG 1 -1.020 -2.317 -0.182 0.00 0.00 -0.343 N ATOM 43 H LIG 1 -0.224 -1.866 0.251 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.240 -3.245 0.162 0.00 0.00 +0.144 HD ENDBRANCH 8 42 TORSDOF 11