REMARK Name = BDB013909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.141 0.231 -1.126 0.00 0.00 +0.153 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.346 -0.524 0.338 0.00 0.00 +0.160 C ATOM 3 C LIG 1 -2.213 -0.298 -0.690 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -2.496 -0.152 -1.885 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.904 -0.237 -0.199 0.00 0.00 -0.265 N ATOM 6 C LIG 1 -0.569 -0.525 1.163 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -1.140 -1.628 1.834 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -0.806 -1.879 3.175 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.097 -1.059 3.847 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.676 0.018 3.186 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.055 -2.587 1.117 0.00 0.00 +0.039 C ATOM 12 C LIG 1 0.347 0.280 1.854 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -3.413 -1.977 0.797 0.00 0.00 +0.036 C BRANCH 2 15 ATOM 14 C LIG 1 -5.069 1.166 -0.192 0.00 0.00 +0.230 C ATOM 15 N LIG 1 -4.618 -0.144 -0.288 0.00 0.00 -0.303 N ATOM 16 H LIG 1 -4.774 -0.568 -1.197 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -4.571 1.994 0.565 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -6.266 1.462 -1.127 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -6.647 2.940 -1.116 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 -8.056 0.838 0.445 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -7.397 0.548 -0.825 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 -7.030 -0.403 -0.779 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 2 15 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.401 -0.630 -1.179 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.699 -0.102 -0.867 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.811 -0.979 -0.894 0.00 0.00 -0.017 A ATOM 26 C LIG 1 5.100 -0.513 -0.576 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.348 0.822 -0.237 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.266 1.701 -0.227 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.638 -2.320 -1.245 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.386 -2.817 -1.597 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.974 1.248 -0.537 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.271 -1.982 -1.583 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 6.714 1.241 0.079 0.00 0.00 +0.162 A ATOM 34 N LIG 1 7.099 2.503 0.456 0.00 0.00 -0.318 N ATOM 35 H LIG 1 6.503 3.309 0.574 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 8.453 2.468 0.661 0.00 0.00 +0.235 A ATOM 37 N LIG 1 8.882 1.247 0.419 0.00 0.00 -0.125 NA ATOM 38 N LIG 1 7.797 0.484 0.057 0.00 0.00 -0.129 NA BRANCH 36 39 ATOM 39 C LIG 1 9.215 3.665 1.080 0.00 0.00 +0.452 C ATOM 40 F LIG 1 8.373 4.642 1.522 0.00 0.00 -0.163 F ATOM 41 F LIG 1 9.923 4.209 0.059 0.00 0.00 -0.163 F ATOM 42 F LIG 1 10.083 3.418 2.091 0.00 0.00 -0.163 F ENDBRANCH 36 39 ENDBRANCH 27 33 BRANCH 32 43 ATOM 43 O LIG 1 0.013 -2.388 -1.949 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -0.133 -3.686 -2.509 0.00 0.00 +0.277 C ENDBRANCH 32 43 ENDBRANCH 1 23 TORSDOF 8