REMARK Name = BDB010993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.310 -1.692 -1.515 0.00 0.00 -0.216 N ATOM 2 C LIG 1 -0.369 -0.716 -1.155 0.00 0.00 +0.278 A ATOM 3 O LIG 1 -0.622 0.408 -0.726 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 1.065 -1.048 -1.351 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.476 -2.329 -1.723 0.00 0.00 +0.065 A ATOM 6 C LIG 1 2.845 -2.606 -1.927 0.00 0.00 +0.068 A ATOM 7 C LIG 1 3.780 -1.572 -1.718 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.381 -0.287 -1.328 0.00 0.00 -0.032 A ATOM 9 C LIG 1 0.441 -3.365 -1.855 0.00 0.00 +0.272 A ATOM 10 O LIG 1 0.716 -4.556 -1.877 0.00 0.00 -0.266 OA ATOM 11 C LIG 1 2.019 -0.034 -1.155 0.00 0.00 +0.019 A ATOM 12 N LIG 1 -0.864 -2.962 -1.930 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -1.509 -3.732 -1.784 0.00 0.00 +0.191 HD ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 -4.736 -0.198 -0.754 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -3.338 -0.427 -0.785 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -2.736 -1.472 -1.508 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -3.587 -2.318 -2.237 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -4.969 -2.133 -2.231 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.529 -1.091 -1.497 0.00 0.00 +0.005 A BRANCH 14 23 ATOM 20 C LIG 1 -5.495 4.470 -0.547 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -5.768 3.147 0.139 0.00 0.00 -0.012 C ATOM 22 C LIG 1 -4.538 2.259 0.442 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -5.403 1.000 0.081 0.00 0.00 +0.056 C ATOM 24 C LIG 1 -6.285 1.999 -0.758 0.00 0.00 +0.022 C BRANCH 23 25 ATOM 25 C LIG 1 -6.169 0.410 1.344 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -5.638 -0.283 2.398 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -4.268 -0.653 2.620 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -6.684 -0.585 3.215 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -7.794 -0.112 2.700 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -7.471 0.511 1.519 0.00 0.00 -0.134 NA ENDBRANCH 23 25 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 6 31 ATOM 31 C LIG 1 3.355 -3.962 -2.367 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.740 -4.430 -3.487 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.683 -3.933 -2.695 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.255 -4.916 -1.405 0.00 0.00 -0.166 F ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 4.408 0.808 -1.117 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 5.436 0.439 -0.134 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.604 1.332 -0.255 0.00 0.00 +0.088 C ATOM 38 C LIG 1 7.604 1.247 0.923 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.534 2.487 1.819 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.394 -0.035 1.732 0.00 0.00 +0.006 C ATOM 41 C LIG 1 5.944 -0.203 2.192 0.00 0.00 +0.016 C ATOM 42 C LIG 1 4.923 0.426 1.237 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 6