REMARK Name = BDB052939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.448 2.127 1.145 0.00 0.00 +0.246 C ATOM 2 N LIG 1 -0.898 2.378 1.343 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -1.214 2.330 2.308 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.892 1.653 0.102 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.437 1.504 2.562 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.343 2.364 2.313 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.072 3.442 3.171 0.00 0.00 +0.015 A ATOM 8 C LIG 1 1.873 3.666 4.287 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.943 2.814 4.549 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.222 1.740 3.695 0.00 0.00 +0.024 A BRANCH 5 12 ATOM 11 C LIG 1 3.640 -0.556 1.767 0.00 0.00 +0.248 C ATOM 12 N LIG 1 2.680 0.426 1.678 0.00 0.00 -0.281 N ATOM 13 H LIG 1 2.101 0.433 0.838 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 4.528 -0.639 2.607 0.00 0.00 -0.270 OA BRANCH 11 18 ATOM 15 C LIG 1 3.537 -3.595 -1.280 0.00 0.00 +0.120 A ATOM 16 C LIG 1 4.744 -3.199 -0.708 0.00 0.00 +0.046 A ATOM 17 C LIG 1 4.761 -2.209 0.284 0.00 0.00 +0.016 A ATOM 18 C LIG 1 3.571 -1.600 0.704 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.357 -2.012 0.147 0.00 0.00 +0.016 A ATOM 20 C LIG 1 2.348 -3.002 -0.841 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 4.561 -5.159 -2.747 0.00 0.00 +0.277 C ATOM 22 O LIG 1 3.380 -4.540 -2.257 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 18 ENDBRANCH 5 12 ENDBRANCH 1 6 BRANCH 2 23 ATOM 23 C LIG 1 -1.854 1.882 0.349 0.00 0.00 +0.164 C BRANCH 23 24 ATOM 24 C LIG 1 -2.019 0.373 0.625 0.00 0.00 +0.238 C ATOM 25 N LIG 1 -1.791 -0.408 -0.495 0.00 0.00 -0.284 N ATOM 26 H LIG 1 -1.457 0.082 -1.315 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 -2.306 -0.020 1.756 0.00 0.00 -0.273 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.857 -1.820 -0.607 0.00 0.00 +0.036 A ATOM 29 C LIG 1 -1.531 -2.419 -1.840 0.00 0.00 -0.029 A ATOM 30 C LIG 1 -1.092 -1.618 -3.036 0.00 0.00 +0.045 C ATOM 31 C LIG 1 -1.609 -3.819 -1.971 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -2.006 -4.628 -0.903 0.00 0.00 -0.050 A ATOM 33 C LIG 1 -2.076 -6.119 -1.068 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -2.312 -4.028 0.314 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -2.242 -2.641 0.458 0.00 0.00 +0.024 A ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -3.232 2.551 0.474 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.321 3.861 -0.280 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -2.598 4.985 0.146 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -2.668 6.187 -0.563 0.00 0.00 +0.045 A ATOM 40 C LIG 1 -3.473 6.268 -1.695 0.00 0.00 +0.117 A ATOM 41 C LIG 1 -4.208 5.170 -2.124 0.00 0.00 +0.045 A ATOM 42 C LIG 1 -4.135 3.969 -1.419 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 O LIG 1 -3.572 7.421 -2.416 0.00 0.00 -0.507 OA ATOM 44 H LIG 1 -3.020 8.097 -1.989 0.00 0.00 +0.292 HD ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 2 23 TORSDOF 10