REMARK Name = BDB022639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 0.302 -4.336 0.00 0.00 +0.140 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.351 -1.005 -2.119 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.517 -0.154 -2.852 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.407 -0.650 -3.563 0.00 0.00 -0.026 A ATOM 5 C LIG 1 0.155 -2.028 -3.543 0.00 0.00 +0.043 A ATOM 6 C LIG 1 0.982 -2.869 -2.808 0.00 0.00 +0.125 A ATOM 7 F LIG 1 0.723 -4.184 -2.778 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.068 -2.373 -2.096 0.00 0.00 +0.061 A BRANCH 2 10 ATOM 9 C LIG 1 3.998 0.708 -1.296 0.00 0.00 +0.238 C ATOM 10 N LIG 1 3.470 -0.570 -1.383 0.00 0.00 -0.284 N ATOM 11 H LIG 1 3.980 -1.290 -0.867 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 3.606 1.687 -1.928 0.00 0.00 -0.273 OA BRANCH 9 15 ATOM 13 C LIG 1 5.023 -1.016 1.304 0.00 0.00 +0.239 C ATOM 14 N LIG 1 4.945 0.335 1.019 0.00 0.00 -0.286 N ATOM 15 C LIG 1 5.240 0.781 -0.363 0.00 0.00 +0.162 C ATOM 16 C LIG 1 5.887 2.172 -0.360 0.00 0.00 +0.032 C ATOM 17 C LIG 1 5.057 3.232 0.367 0.00 0.00 +0.004 C ATOM 18 C LIG 1 4.079 2.640 1.375 0.00 0.00 +0.019 C ATOM 19 C LIG 1 4.625 1.367 2.009 0.00 0.00 +0.109 C ATOM 20 O LIG 1 5.089 -1.864 0.413 0.00 0.00 -0.271 OA BRANCH 13 22 ATOM 21 C LIG 1 4.777 -2.684 3.088 0.00 0.00 +0.013 C ATOM 22 C LIG 1 5.027 -1.417 2.737 0.00 0.00 +0.060 C ENDBRANCH 13 22 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.876 0.159 -3.973 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -2.335 -0.605 -4.457 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.376 0.302 -2.692 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -1.862 1.210 -1.752 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -2.392 1.273 -0.491 0.00 0.00 +0.166 A ATOM 28 C LIG 1 -1.671 2.241 0.182 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -0.737 2.701 -0.782 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -3.426 0.467 -0.145 0.00 0.00 -0.195 NA ATOM 31 C LIG 1 -3.893 -0.340 -1.060 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -0.863 2.096 -1.968 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -3.387 -0.450 -2.336 0.00 0.00 -0.181 NA BRANCH 28 34 ATOM 34 C LIG 1 -1.852 2.680 1.603 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -0.834 2.008 2.524 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -1.793 4.201 1.758 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 N LIG 1 -4.945 -1.171 -0.810 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -5.054 -1.873 -1.530 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.361 -1.551 0.531 0.00 0.00 +0.077 C ATOM 40 C LIG 1 -4.415 -2.622 1.087 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -5.133 -3.441 2.146 0.00 0.00 +0.161 C ATOM 42 O LIG 1 -6.268 -4.142 1.633 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 -6.883 -3.557 0.484 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -6.818 -2.038 0.497 0.00 0.00 +0.050 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9