REMARK Name = BDB042148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.547 0.078 0.306 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.766 0.612 -0.705 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.115 1.020 -1.794 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.378 0.569 -0.236 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.229 1.026 -0.855 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.021 0.855 -0.173 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.983 0.235 1.101 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.178 -0.210 1.685 0.00 0.00 +0.133 A ATOM 9 F LIG 1 2.180 -0.779 2.897 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.368 -0.043 1.012 0.00 0.00 +0.017 A ATOM 11 C LIG 1 4.743 -0.443 1.405 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.996 0.659 -3.321 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.403 0.447 -2.265 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.998 -0.821 -1.937 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.159 -1.522 -2.646 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.271 -1.230 -0.848 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.839 -2.380 -0.778 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.980 -0.182 0.227 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.867 1.056 0.121 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.072 1.555 -1.298 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.334 0.044 1.819 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.824 -1.344 1.779 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.975 -1.518 2.691 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.279 -0.829 2.222 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.667 -1.210 0.854 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -2.548 -1.095 -0.089 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -1.256 -1.772 0.433 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.941 -0.551 0.428 0.00 0.00 +0.155 C BRANCH 28 29 ATOM 29 C LIG 1 -5.003 0.992 0.479 0.00 0.00 +0.064 A ATOM 30 N LIG 1 -3.915 1.725 0.107 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -4.021 3.072 0.145 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -5.166 3.746 0.528 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -6.275 2.996 0.893 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.198 1.606 0.867 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.533 -1.107 -0.879 0.00 0.00 +0.064 A ATOM 36 N LIG 1 -6.459 -2.101 -0.767 0.00 0.00 -0.258 NA ATOM 37 C LIG 1 -6.982 -2.605 -1.906 0.00 0.00 +0.111 A ATOM 38 C LIG 1 -6.642 -2.163 -3.172 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.706 -1.144 -3.280 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -5.144 -0.608 -2.125 0.00 0.00 +0.025 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6