REMARK Name = BDB030571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.076 1.421 0.101 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.431 1.105 0.126 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.837 -0.156 -0.107 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.345 2.126 0.374 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.921 3.392 0.577 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.598 3.599 0.543 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.350 2.677 0.329 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.861 0.379 -0.084 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.525 -0.210 -0.856 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.232 0.832 -0.370 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 C LIG 1 -3.222 -0.385 -0.534 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -3.259 -1.143 0.820 0.00 0.00 +0.031 C ATOM 13 C LIG 1 -4.678 -1.421 1.320 0.00 0.00 +0.086 C ATOM 14 N LIG 1 -5.487 -0.208 1.423 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 -5.346 0.748 0.327 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -4.617 0.187 -0.893 0.00 0.00 +0.031 C BRANCH 11 19 ATOM 17 C LIG 1 -4.231 -3.317 -1.565 0.00 0.00 +0.151 C ATOM 18 N LIG 1 -3.181 -2.491 -2.098 0.00 0.00 -0.320 N ATOM 19 C LIG 1 -2.729 -1.255 -1.692 0.00 0.00 +0.141 A ATOM 20 N LIG 1 -1.749 -0.904 -2.513 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -1.549 -1.899 -3.428 0.00 0.00 -0.138 NA ATOM 22 C LIG 1 -2.415 -2.844 -3.171 0.00 0.00 +0.224 A ENDBRANCH 11 19 BRANCH 14 23 ATOM 23 C LIG 1 -6.887 -0.488 1.798 0.00 0.00 +0.180 C BRANCH 23 24 ATOM 24 C LIG 1 -7.725 -1.072 0.650 0.00 0.00 +0.225 C ATOM 25 O LIG 1 -7.454 -2.102 0.039 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 -8.843 -0.357 0.320 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -8.990 0.591 0.637 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -9.370 -0.677 -0.483 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 29 ATOM 29 N LIG 1 3.747 1.855 0.370 0.00 0.00 -0.305 N BRANCH 29 30 ATOM 30 C LIG 1 4.636 3.036 0.236 0.00 0.00 +0.075 C ATOM 31 C LIG 1 4.751 3.761 -1.080 0.00 0.00 +0.024 C ATOM 32 C LIG 1 5.911 2.969 -0.560 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 4.117 0.925 1.455 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 5.334 0.103 1.083 0.00 0.00 -0.030 A ATOM 35 C LIG 1 5.277 -0.798 0.010 0.00 0.00 +0.006 A ATOM 36 C LIG 1 6.394 -1.562 -0.338 0.00 0.00 +0.013 A ATOM 37 C LIG 1 7.593 -1.436 0.378 0.00 0.00 +0.055 A ATOM 38 C LIG 1 7.646 -0.543 1.459 0.00 0.00 +0.013 A ATOM 39 C LIG 1 6.529 0.221 1.807 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 8.791 -2.275 0.013 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.894 -2.510 -1.326 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.976 -1.709 0.380 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.766 -3.501 0.606 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 4 29 TORSDOF 11