REMARK Name = BDB042422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 -0.262 0.510 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.193 0.655 -0.076 0.00 0.00 +0.154 A ATOM 3 F LIG 1 -0.705 1.715 -0.750 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -2.593 0.511 -0.011 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.155 -0.574 0.713 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -2.269 -1.498 1.288 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -0.878 -1.347 1.188 0.00 0.00 +0.013 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -4.547 -0.687 0.871 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -5.118 0.290 1.823 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -6.660 0.328 1.687 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -7.287 -1.007 1.840 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -8.731 -0.919 1.629 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -6.676 -1.940 0.864 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -5.139 -2.028 1.017 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 15 C LIG 1 3.974 0.189 0.303 0.00 0.00 +0.034 A ATOM 16 C LIG 1 3.165 1.255 0.705 0.00 0.00 +0.024 A ATOM 17 C LIG 1 1.774 1.111 0.768 0.00 0.00 +0.010 A ATOM 18 C LIG 1 1.153 -0.101 0.429 0.00 0.00 -0.015 A ATOM 19 C LIG 1 1.979 -1.161 0.023 0.00 0.00 +0.010 A ATOM 20 C LIG 1 3.372 -1.020 -0.040 0.00 0.00 +0.024 A BRANCH 15 22 ATOM 21 C LIG 1 6.355 -0.482 -0.071 0.00 0.00 +0.284 C ATOM 22 N LIG 1 5.361 0.409 0.272 0.00 0.00 -0.279 N ATOM 23 H LIG 1 5.700 1.331 0.541 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 6.257 -1.646 -0.422 0.00 0.00 -0.267 OA BRANCH 21 25 ATOM 25 C LIG 1 7.745 0.154 0.035 0.00 0.00 +0.218 C ATOM 26 O LIG 1 7.823 1.322 0.402 0.00 0.00 -0.287 OA BRANCH 25 27 ATOM 27 C LIG 1 8.917 -0.743 -0.299 0.00 0.00 +0.087 C BRANCH 27 29 ATOM 28 C LIG 1 10.407 0.895 -1.533 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.266 -0.007 -0.304 0.00 0.00 -0.010 C ATOM 30 C LIG 1 11.415 -1.016 -0.272 0.00 0.00 +0.007 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 N LIG 1 -3.401 1.487 -0.675 0.00 0.00 -0.294 N ATOM 32 H LIG 1 -2.802 2.184 -1.112 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.422 1.156 -1.615 0.00 0.00 +0.149 A ATOM 34 C LIG 1 -5.404 2.118 -1.870 0.00 0.00 +0.103 A ATOM 35 C LIG 1 -6.367 1.692 -2.777 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -7.723 2.687 -3.166 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -6.362 0.527 -3.450 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -5.337 -0.273 -3.158 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.358 -0.014 -2.285 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -5.530 3.289 -1.092 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -6.037 4.040 -1.552 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -4.666 3.573 -0.640 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 9