REMARK Name = BDB023822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.962 -0.425 -1.688 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.642 -1.140 -0.739 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.579 -0.298 -0.166 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.439 -0.824 0.879 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.225 -2.178 1.076 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.908 -2.973 2.059 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.610 -4.398 1.626 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.234 -4.311 0.970 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.220 -2.907 0.439 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.238 -0.154 1.525 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.452 0.975 -0.782 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -2.393 -2.446 -0.451 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.434 0.866 -1.715 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.197 2.197 -0.567 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.577 2.239 -0.678 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -6.403 1.214 -1.033 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -7.695 1.836 -0.905 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -7.623 3.245 -0.598 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -6.278 3.400 -0.445 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -5.646 4.579 -0.102 0.00 0.00 +0.180 A ATOM 21 C LIG 1 -4.255 4.580 0.013 0.00 0.00 +0.098 A ATOM 22 C LIG 1 -3.534 3.388 -0.221 0.00 0.00 +0.035 A BRANCH 20 23 ATOM 23 O LIG 1 -6.380 5.707 0.115 0.00 0.00 -0.502 OA ATOM 24 H LIG 1 -7.318 5.463 -0.008 0.00 0.00 +0.292 HD ENDBRANCH 20 23 BRANCH 21 25 ATOM 25 C LIG 1 -3.539 5.771 0.366 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -2.913 6.709 0.646 0.00 0.00 -0.191 NA ENDBRANCH 21 25 ENDBRANCH 11 14 BRANCH 1 27 ATOM 27 C LIG 1 -0.923 -0.959 -2.550 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.651 -1.612 -0.815 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.171 -2.100 -0.449 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.451 -0.814 -1.930 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.278 -0.051 -2.424 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.194 -1.291 0.386 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.140 -1.991 1.536 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.961 -2.540 1.897 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.952 -3.224 3.054 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.792 -2.440 1.161 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.342 -3.178 1.733 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.834 -1.726 -0.036 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.057 -1.165 -0.420 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 4.914 1.644 0.617 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.406 0.685 -0.472 0.00 0.00 +0.086 C ATOM 42 N LIG 1 5.413 -0.728 -0.007 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.566 -1.098 0.840 0.00 0.00 +0.122 C ATOM 44 C LIG 1 7.898 -0.703 0.164 0.00 0.00 +0.103 C ATOM 45 N LIG 1 8.007 0.708 -0.253 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 8.272 1.596 0.871 0.00 0.00 +0.105 C ATOM 47 C LIG 1 6.810 1.081 -1.031 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7