REMARK Name = BDB022536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.229 0.189 0.342 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -3.216 -1.165 -0.065 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.991 -1.838 -0.132 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.803 -1.183 0.204 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.809 0.159 0.620 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -2.039 0.835 0.684 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.451 -1.789 -0.372 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.553 -2.279 -1.771 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.624 -3.821 -1.851 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.751 -4.404 -1.089 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.516 -5.821 -0.827 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.019 -3.648 0.154 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.839 -2.785 0.656 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 0.447 0.840 0.968 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.666 1.368 2.248 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -0.272 1.245 3.200 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.854 2.016 2.577 0.00 0.00 +0.039 A ATOM 18 C LIG 1 2.858 2.150 1.620 0.00 0.00 +0.008 A ATOM 19 C LIG 1 2.680 1.632 0.329 0.00 0.00 -0.033 A ATOM 20 C LIG 1 1.472 0.984 0.015 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 3.760 1.795 -0.721 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.064 1.262 -0.299 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 5.081 -0.199 -0.214 0.00 0.00 +0.086 C ATOM 24 C LIG 1 6.360 -0.692 0.479 0.00 0.00 +0.034 C ATOM 25 C LIG 1 7.570 0.238 0.239 0.00 0.00 +0.059 C ATOM 26 C LIG 1 7.426 0.928 -1.124 0.00 0.00 +0.034 C ATOM 27 C LIG 1 6.132 1.755 -1.183 0.00 0.00 +0.086 C BRANCH 25 28 ATOM 28 N LIG 1 8.857 -0.439 0.492 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 9.998 0.489 0.631 0.00 0.00 +0.113 C ATOM 30 C LIG 1 11.012 0.402 -0.523 0.00 0.00 +0.175 C ATOM 31 O LIG 1 11.559 -0.909 -0.706 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 10.668 -1.952 -0.290 0.00 0.00 +0.175 C ATOM 33 C LIG 1 9.186 -1.559 -0.408 0.00 0.00 +0.113 C ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 35 ATOM 34 C LIG 1 -4.820 2.079 0.749 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -4.500 0.805 0.354 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -5.224 0.156 0.045 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 -4.081 2.933 1.218 0.00 0.00 -0.270 OA BRANCH 34 41 ATOM 38 C LIG 1 -8.907 3.060 0.680 0.00 0.00 +0.215 A ATOM 39 N LIG 1 -8.223 3.125 1.840 0.00 0.00 -0.221 NA ATOM 40 C LIG 1 -6.907 2.811 1.790 0.00 0.00 +0.128 A ATOM 41 C LIG 1 -6.252 2.411 0.632 0.00 0.00 +0.067 A ATOM 42 C LIG 1 -6.968 2.376 -0.569 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -8.333 2.698 -0.529 0.00 0.00 +0.080 A BRANCH 42 44 ATOM 44 C LIG 1 -6.317 2.017 -1.872 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -5.120 2.626 -2.070 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.097 0.679 -1.980 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -7.077 2.348 -2.954 0.00 0.00 -0.166 F ENDBRANCH 42 44 BRANCH 38 49 ATOM 48 C LIG 1 -10.766 3.752 1.921 0.00 0.00 +0.279 C ATOM 49 O LIG 1 -10.252 3.363 0.650 0.00 0.00 -0.480 OA ENDBRANCH 38 49 ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 9