REMARK Name = BDB011594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 -0.099 1.133 0.00 0.00 +0.150 A ATOM 2 N LIG 1 1.008 0.336 0.333 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.094 -0.365 0.758 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.481 -0.502 0.252 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.339 -0.509 1.474 0.00 0.00 -0.241 N ATOM 6 C LIG 1 -1.952 -1.358 2.549 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.604 -1.619 2.679 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.286 -2.092 3.511 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.727 -1.821 3.385 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.303 -0.987 1.896 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.624 -0.867 2.120 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.543 0.229 1.506 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -4.157 0.708 0.404 0.00 0.00 +0.112 A ATOM 14 N LIG 1 -5.333 1.444 0.449 0.00 0.00 -0.315 N ATOM 15 C LIG 1 -5.937 1.867 -0.807 0.00 0.00 +0.152 C ATOM 16 C LIG 1 -5.986 1.747 1.648 0.00 0.00 +0.270 A ATOM 17 O LIG 1 -7.041 2.374 1.706 0.00 0.00 -0.266 OA ATOM 18 C LIG 1 -5.295 1.261 2.881 0.00 0.00 +0.107 A ATOM 19 CL LIG 1 -5.981 1.653 4.411 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 -4.156 0.560 2.788 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -1.685 -1.764 -0.616 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.917 -2.446 -0.647 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -3.106 -3.562 -1.464 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -4.303 -4.166 -1.456 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.081 -4.031 -2.275 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.310 -5.401 -3.289 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.852 -3.379 -2.267 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.660 -2.257 -1.450 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 32 ATOM 29 C LIG 1 6.088 0.981 0.821 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.516 0.481 -0.285 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.221 0.122 -0.169 0.00 0.00 +0.231 A ATOM 32 C LIG 1 3.473 0.275 0.986 0.00 0.00 +0.097 A ATOM 33 C LIG 1 4.182 0.777 2.057 0.00 0.00 +0.133 A ATOM 34 N LIG 1 5.477 1.151 2.000 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 8.051 1.103 -0.439 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.405 1.383 0.794 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.587 -0.420 -1.275 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 4.471 -0.700 -2.357 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.046 1.456 -0.608 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.230 2.648 -0.098 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.653 1.080 -2.035 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6