REMARK Name = BDB052462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.961 -0.406 -0.035 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -2.618 -0.131 -0.154 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -2.184 0.777 -0.212 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.924 -1.310 -0.189 0.00 0.00 +0.107 A ATOM 5 C LIG 1 -2.905 -2.276 -0.103 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.640 -3.596 -0.130 0.00 0.00 -0.234 NA ATOM 7 C LIG 1 -1.317 -3.876 -0.239 0.00 0.00 +0.119 A ATOM 8 C LIG 1 -0.235 -2.973 -0.308 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -0.560 -1.593 -0.303 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -4.148 -1.716 -0.003 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.120 2.497 0.198 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.797 2.916 0.054 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -4.752 1.986 -0.024 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.016 0.612 0.041 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -6.351 0.203 0.184 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -7.395 1.133 0.263 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -9.401 3.128 0.404 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -8.038 3.508 0.261 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 9 19 ATOM 19 N LIG 1 0.315 -0.522 -0.419 0.00 0.00 -0.326 N ATOM 20 C LIG 1 1.052 -0.175 0.810 0.00 0.00 +0.120 C ATOM 21 C LIG 1 1.926 1.084 0.588 0.00 0.00 +0.104 C ATOM 22 N LIG 1 2.811 1.043 -0.593 0.00 0.00 -0.291 NA ATOM 23 C LIG 1 2.584 -0.143 -1.434 0.00 0.00 +0.104 C ATOM 24 C LIG 1 1.081 -0.416 -1.677 0.00 0.00 +0.120 C BRANCH 22 25 ATOM 25 C LIG 1 4.235 1.299 -0.296 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 4.908 0.264 0.628 0.00 0.00 +0.233 C ATOM 27 N LIG 1 6.242 0.363 0.903 0.00 0.00 -0.264 N ATOM 28 H LIG 1 6.619 -0.349 1.512 0.00 0.00 +0.157 HD ATOM 29 O LIG 1 4.297 -0.670 1.158 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 7.090 1.333 0.465 0.00 0.00 +0.164 A ATOM 31 S LIG 1 8.698 1.158 1.012 0.00 0.00 -0.061 S ATOM 32 C LIG 1 9.121 2.583 0.154 0.00 0.00 +0.068 A ATOM 33 C LIG 1 8.006 3.084 -0.483 0.00 0.00 +0.120 A ATOM 34 N LIG 1 6.841 2.363 -0.300 0.00 0.00 -0.233 NA ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 9 19 BRANCH 8 35 ATOM 35 C LIG 1 1.188 -3.499 -0.430 0.00 0.00 +0.022 C ATOM 36 C LIG 1 2.079 -3.558 0.790 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.607 -4.830 0.163 0.00 0.00 +0.009 C ENDBRANCH 8 35 TORSDOF 7