REMARK Name = BDB025897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.135 -1.197 0.041 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.478 0.045 0.197 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.928 0.098 0.156 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.718 -1.054 -0.024 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.041 -2.268 -0.175 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.726 -3.410 -0.341 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.348 -2.342 -0.146 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.523 -3.091 -1.717 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.672 -1.676 -1.138 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.388 -1.570 0.156 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.728 -2.139 0.149 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.588 -1.904 1.359 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.411 -3.399 1.661 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.202 -1.192 1.360 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.516 -1.402 0.074 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.286 -0.966 -1.102 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.186 -0.971 -0.055 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.925 -0.161 0.784 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.274 -0.062 0.775 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.951 -0.802 -0.115 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.331 -1.625 -0.975 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.981 -1.691 -0.925 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.330 -0.740 -0.131 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.993 0.419 0.474 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.906 1.100 -0.559 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.917 0.236 -1.104 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.524 -1.146 -1.145 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.008 -1.353 -1.275 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.260 1.210 0.366 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.256 1.055 0.292 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.831 2.477 0.690 0.00 0.00 +0.249 C ATOM 32 O LIG 1 0.299 2.852 0.964 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.922 3.473 0.755 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -2.560 3.945 -0.404 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -3.605 4.878 -0.260 0.00 0.00 +0.058 A ATOM 36 C LIG 1 -3.971 5.327 1.008 0.00 0.00 +0.117 A ATOM 37 C LIG 1 -3.318 4.870 2.146 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -2.286 3.943 2.023 0.00 0.00 +0.017 A BRANCH 34 39 ATOM 39 C LIG 1 -2.154 3.469 -1.772 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.573 2.195 -2.011 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.813 3.479 -1.983 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.690 4.220 -2.776 0.00 0.00 -0.166 F ENDBRANCH 34 39 BRANCH 36 43 ATOM 43 O LIG 1 -4.975 6.231 1.177 0.00 0.00 -0.507 OA ATOM 44 H LIG 1 -5.312 6.510 0.309 0.00 0.00 +0.292 HD ENDBRANCH 36 43 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7