REMARK Name = BDB043116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 0.628 -1.134 0.00 0.00 +0.202 C ATOM 2 C LIG 1 -2.044 0.972 0.278 0.00 0.00 +0.067 C ATOM 3 C LIG 1 -3.315 0.177 0.719 0.00 0.00 -0.015 C ATOM 4 C LIG 1 -3.179 -0.155 2.223 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -4.589 1.025 0.557 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -3.478 -1.141 -0.075 0.00 0.00 +0.114 C ATOM 7 N LIG 1 -2.184 -1.741 -0.404 0.00 0.00 -0.293 N ATOM 8 C LIG 1 -1.850 -3.084 -0.255 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -0.743 -3.545 -0.511 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.214 -0.898 -1.127 0.00 0.00 +0.165 C ENDROOT BRANCH 1 15 ATOM 11 N LIG 1 3.444 1.498 0.581 0.00 0.00 -0.324 N ATOM 12 C LIG 1 2.284 2.244 1.075 0.00 0.00 +0.124 C ATOM 13 C LIG 1 0.977 1.615 0.546 0.00 0.00 +0.127 C ATOM 14 N LIG 1 0.931 1.480 -0.914 0.00 0.00 -0.295 N ATOM 15 C LIG 1 -0.188 1.249 -1.699 0.00 0.00 +0.261 C ATOM 16 O LIG 1 -0.096 1.440 -2.921 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 2.212 1.745 -1.593 0.00 0.00 +0.127 C ATOM 18 C LIG 1 3.414 1.123 -0.854 0.00 0.00 +0.124 C BRANCH 11 20 ATOM 19 C LIG 1 5.782 0.824 0.956 0.00 0.00 +0.142 A ATOM 20 C LIG 1 4.720 1.745 1.107 0.00 0.00 +0.072 A ATOM 21 C LIG 1 5.016 2.923 1.816 0.00 0.00 +0.027 A ATOM 22 C LIG 1 6.304 3.191 2.299 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.336 2.283 2.088 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.075 1.095 1.415 0.00 0.00 +0.047 A BRANCH 19 25 ATOM 25 O LIG 1 5.606 -0.398 0.343 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 4.982 -1.315 1.262 0.00 0.00 +0.257 C BRANCH 26 27 ATOM 27 C LIG 1 5.103 -2.735 0.705 0.00 0.00 +0.200 C BRANCH 27 29 ATOM 28 C LIG 1 6.585 -4.551 0.414 0.00 0.00 +0.194 C ATOM 29 O LIG 1 6.441 -3.219 0.895 0.00 0.00 -0.380 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 11 20 ENDBRANCH 1 15 BRANCH 8 30 ATOM 30 C LIG 1 -2.853 -4.026 0.252 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -2.702 -4.668 1.485 0.00 0.00 +0.070 A ATOM 32 C LIG 1 -3.684 -5.596 1.866 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -4.754 -5.829 1.016 0.00 0.00 +0.111 A ATOM 34 N LIG 1 -4.906 -5.222 -0.181 0.00 0.00 -0.262 NA ATOM 35 C LIG 1 -3.940 -4.349 -0.549 0.00 0.00 +0.124 A BRANCH 31 36 ATOM 36 C LIG 1 -1.518 -4.396 2.369 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -0.395 -5.058 1.986 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.192 -3.078 2.450 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.743 -4.782 3.661 0.00 0.00 -0.166 F ENDBRANCH 31 36 ENDBRANCH 8 30 BRANCH 1 40 ATOM 40 O LIG 1 -2.600 0.793 -2.091 0.00 0.00 -0.475 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.050 2.023 -2.481 0.00 0.00 +0.122 A ATOM 42 C LIG 1 -4.118 1.978 -3.382 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.708 3.153 -3.858 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -4.236 4.402 -3.437 0.00 0.00 +0.055 A ATOM 45 C LIG 1 -3.153 4.444 -2.547 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -2.567 3.263 -2.070 0.00 0.00 +0.046 A BRANCH 44 47 ATOM 47 C LIG 1 -4.854 5.676 -3.962 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -4.326 6.057 -5.158 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.686 6.738 -3.123 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -6.198 5.572 -4.161 0.00 0.00 -0.166 F ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 11