REMARK Name = BDB041878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.347 2.451 0.738 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.130 3.146 0.660 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.909 2.545 0.432 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.055 3.599 0.070 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.658 4.786 0.148 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.759 1.064 0.407 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -1.901 0.436 1.239 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.875 4.516 0.704 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.279 1.045 0.857 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.283 0.329 0.775 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.614 0.721 0.945 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.456 -0.126 0.206 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.705 -0.505 0.701 0.00 0.00 +0.052 A ATOM 14 C LIG 1 3.070 -0.002 1.945 0.00 0.00 +0.134 A ATOM 15 N LIG 1 2.284 0.812 2.694 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 1.081 1.147 2.184 0.00 0.00 +0.115 A BRANCH 13 17 ATOM 17 N LIG 1 3.487 -1.372 -0.092 0.00 0.00 -0.281 N ATOM 18 H LIG 1 3.068 -1.678 -0.960 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 4.715 -1.897 0.237 0.00 0.00 +0.241 C ATOM 20 O LIG 1 5.329 -1.732 1.283 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 5.292 -2.811 -0.786 0.00 0.00 +0.064 C ATOM 22 C LIG 1 5.125 -2.706 -2.115 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 5.759 -3.650 -3.098 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 6.671 -3.044 -4.068 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 7.840 -2.431 -3.444 0.00 0.00 +0.104 C ATOM 26 C LIG 1 6.017 -2.127 -4.995 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.589 5.561 1.355 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.346 6.891 0.985 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.021 7.931 1.627 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.920 7.653 2.653 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.138 6.335 3.051 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.469 5.289 2.410 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -1.968 -1.034 1.246 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.551 -1.418 1.980 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.898 -1.789 0.094 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -1.590 -1.343 -1.004 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.239 -3.230 0.235 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -1.981 -3.937 1.418 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.300 -5.303 1.513 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -2.864 -5.951 0.402 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -3.116 -5.249 -0.778 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -2.798 -3.893 -0.863 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -1.997 -6.075 2.775 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -2.086 -5.309 3.898 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.840 -7.127 2.973 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.740 -6.596 2.773 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.787 2.927 -1.220 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.629 3.011 0.292 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10