REMARK Name = BDB022868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.776 1.715 -2.998 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.560 2.348 -1.617 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.938 1.419 -0.538 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -3.284 1.378 -0.167 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -4.089 2.205 -0.602 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -1.016 0.306 -0.268 0.00 0.00 +0.163 C ATOM 7 C LIG 1 0.440 0.569 -0.577 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.843 1.762 -1.144 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.194 1.881 -1.367 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.083 0.911 -1.091 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.605 -0.221 -0.564 0.00 0.00 +0.216 A ATOM 12 N LIG 1 1.310 -0.425 -0.287 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.125 2.864 -1.428 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.716 0.331 0.869 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -5.234 0.032 0.759 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.797 -0.400 2.130 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.626 0.607 3.192 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.861 1.350 3.437 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.508 1.530 2.955 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.332 0.833 2.275 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.498 -0.983 -0.348 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -5.944 -0.531 -1.601 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.171 -1.427 -2.646 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.949 -2.789 -2.457 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.496 -3.253 -1.225 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.268 -2.357 -0.178 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 3.447 -1.281 -0.253 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.907 -1.847 0.393 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.790 -0.918 0.200 0.00 0.00 +0.076 C ATOM 30 C LIG 1 5.301 -1.998 1.174 0.00 0.00 +0.037 C ATOM 31 C LIG 1 6.819 -2.199 1.107 0.00 0.00 +0.086 C ATOM 32 N LIG 1 7.487 -0.928 0.835 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 7.154 -0.417 -0.506 0.00 0.00 +0.086 C ATOM 34 C LIG 1 5.751 -0.809 -0.984 0.00 0.00 +0.037 C BRANCH 32 35 ATOM 35 C LIG 1 8.957 -1.024 1.044 0.00 0.00 +0.198 C BRANCH 35 36 ATOM 36 C LIG 1 9.804 0.255 0.875 0.00 0.00 +0.402 C ATOM 37 F LIG 1 9.364 1.262 1.659 0.00 0.00 -0.169 F ATOM 38 F LIG 1 9.808 0.690 -0.405 0.00 0.00 -0.169 F ATOM 39 F LIG 1 11.092 0.008 1.216 0.00 0.00 -0.169 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 6