REMARK Name = BDB029732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.055 0.862 -0.069 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.159 -0.164 0.255 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.078 0.405 0.187 0.00 0.00 +0.080 A ATOM 4 C LIG 1 1.514 0.029 0.366 0.00 0.00 +0.107 C ATOM 5 N LIG 1 2.148 1.366 -0.012 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.169 2.357 -0.342 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.308 3.516 -0.698 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.740 -0.250 1.871 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.099 1.691 -0.199 0.00 0.00 +0.150 A ATOM 10 N LIG 1 -1.407 1.981 -0.383 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.567 1.608 -0.002 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.492 0.571 0.216 0.00 0.00 +0.073 A ATOM 13 C LIG 1 5.846 0.854 0.216 0.00 0.00 +0.168 A ATOM 14 O LIG 1 6.842 -0.053 0.412 0.00 0.00 -0.453 OA ATOM 15 C LIG 1 8.005 0.794 0.296 0.00 0.00 +0.466 C ATOM 16 O LIG 1 7.682 2.178 0.051 0.00 0.00 -0.453 OA ATOM 17 C LIG 1 6.327 2.119 0.012 0.00 0.00 +0.166 A ATOM 18 C LIG 1 5.474 3.171 -0.204 0.00 0.00 +0.051 A ATOM 19 C LIG 1 4.094 2.906 -0.209 0.00 0.00 +0.027 A ENDBRANCH 5 11 BRANCH 4 20 ATOM 20 C LIG 1 1.882 -1.102 -0.609 0.00 0.00 -0.018 A ATOM 21 C LIG 1 1.862 -0.875 -2.002 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.172 -1.892 -2.909 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.506 -3.157 -2.441 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.884 -4.412 -3.553 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.532 -3.413 -1.074 0.00 0.00 +0.020 A ATOM 26 C LIG 1 2.222 -2.395 -0.165 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 -6.202 0.610 -0.319 0.00 0.00 +0.321 A ATOM 28 N LIG 1 -5.680 0.719 0.909 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 -4.337 0.816 0.976 0.00 0.00 +0.231 A ATOM 30 C LIG 1 -3.504 0.756 -0.127 0.00 0.00 +0.097 A ATOM 31 C LIG 1 -4.161 0.673 -1.336 0.00 0.00 +0.133 A ATOM 32 N LIG 1 -5.501 0.578 -1.464 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 -8.104 0.508 -1.668 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -7.575 0.506 -0.349 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 -3.743 0.947 2.219 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.676 1.183 3.270 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.427 -1.576 0.508 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -2.235 -1.844 1.775 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -2.014 -2.295 -0.707 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6