REMARK Name = BDB031958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.453 -0.298 -2.447 0.00 0.00 +0.244 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.312 0.826 -2.225 0.00 0.00 -0.491 OA BRANCH 2 7 ATOM 3 C LIG 1 -5.290 0.458 -0.884 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -4.715 1.658 -1.330 0.00 0.00 +0.135 A ATOM 5 F LIG 1 -5.453 2.779 -1.372 0.00 0.00 -0.205 F ATOM 6 C LIG 1 -3.391 1.745 -1.761 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -2.586 0.611 -1.787 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -3.131 -0.598 -1.379 0.00 0.00 +0.084 A ATOM 9 C LIG 1 -4.463 -0.668 -0.945 0.00 0.00 +0.135 A ATOM 10 F LIG 1 -4.905 -1.888 -0.612 0.00 0.00 -0.205 F BRANCH 3 14 ATOM 11 C LIG 1 -7.618 -2.935 1.130 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -7.187 -1.465 1.058 0.00 0.00 +0.059 C ATOM 13 N LIG 1 -7.394 -0.876 -0.305 0.00 0.00 -0.284 NA ATOM 14 C LIG 1 -6.751 0.469 -0.440 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -7.005 1.273 0.818 0.00 0.00 +0.042 A ATOM 16 N LIG 1 -6.846 2.628 0.942 0.00 0.00 -0.356 N ATOM 17 H LIG 1 -6.508 3.244 0.214 0.00 0.00 +0.166 HD ATOM 18 C LIG 1 -7.194 3.034 2.212 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -7.603 1.900 2.915 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.027 2.049 4.250 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -8.022 3.320 4.835 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.603 4.434 4.110 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -7.180 4.313 2.782 0.00 0.00 +0.026 A ATOM 24 C LIG 1 -7.485 0.800 2.025 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -7.811 -0.640 2.218 0.00 0.00 +0.056 C BRANCH 13 26 ATOM 26 C LIG 1 -8.817 -0.844 -0.720 0.00 0.00 +0.125 C BRANCH 26 27 ATOM 27 C LIG 1 -9.089 -1.616 -2.035 0.00 0.00 +0.119 C ATOM 28 F LIG 1 -8.850 -2.947 -1.821 0.00 0.00 -0.241 F ATOM 29 C LIG 1 -8.205 -1.167 -3.195 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -10.564 -1.492 -2.418 0.00 0.00 +0.048 C ENDBRANCH 26 27 ENDBRANCH 13 26 ENDBRANCH 3 14 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.334 -0.693 -1.179 0.00 0.00 +0.125 C BRANCH 31 32 ATOM 32 N LIG 1 1.313 0.312 -0.723 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 2.495 0.431 -1.600 0.00 0.00 +0.103 C ATOM 34 C LIG 1 3.783 -0.238 -1.077 0.00 0.00 +0.123 C ATOM 35 N LIG 1 4.134 0.204 0.277 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.422 0.276 0.792 0.00 0.00 +0.249 C ATOM 37 O LIG 1 5.692 0.815 1.865 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 3.027 0.704 1.093 0.00 0.00 +0.123 C ATOM 39 C LIG 1 1.690 0.062 0.687 0.00 0.00 +0.103 C BRANCH 36 40 ATOM 40 C LIG 1 6.550 -0.269 0.017 0.00 0.00 +0.072 A ATOM 41 C LIG 1 6.597 -1.606 -0.364 0.00 0.00 +0.135 A ATOM 42 F LIG 1 5.602 -2.450 -0.057 0.00 0.00 -0.205 F ATOM 43 C LIG 1 7.688 -2.095 -1.075 0.00 0.00 +0.039 A ATOM 44 C LIG 1 8.755 -1.247 -1.384 0.00 0.00 +0.007 A ATOM 45 C LIG 1 8.749 0.092 -0.963 0.00 0.00 -0.041 A ATOM 46 C LIG 1 7.629 0.578 -0.272 0.00 0.00 +0.020 A BRANCH 45 47 ATOM 47 C LIG 1 9.906 1.017 -1.271 0.00 0.00 +0.093 C BRANCH 47 48 ATOM 48 C LIG 1 11.271 0.408 -0.977 0.00 0.00 +0.074 A ATOM 49 C LIG 1 11.735 0.256 0.428 0.00 0.00 +0.011 A ATOM 50 C LIG 1 12.979 -0.341 0.624 0.00 0.00 +0.050 A ATOM 51 C LIG 1 13.480 -0.539 1.916 0.00 0.00 +0.014 A ATOM 52 C LIG 1 12.730 -0.136 3.019 0.00 0.00 +0.001 A ATOM 53 C LIG 1 11.487 0.468 2.830 0.00 0.00 +0.001 A ATOM 54 C LIG 1 13.766 -0.764 -0.545 0.00 0.00 +0.272 A ATOM 55 O LIG 1 14.868 -1.286 -0.422 0.00 0.00 -0.266 OA ATOM 56 N LIG 1 13.194 -0.537 -1.773 0.00 0.00 -0.242 N ATOM 57 H LIG 1 13.727 -0.815 -2.591 0.00 0.00 +0.192 HD ATOM 58 C LIG 1 10.989 0.668 1.539 0.00 0.00 +0.010 A ATOM 59 N LIG 1 11.978 0.025 -2.001 0.00 0.00 -0.175 NA ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10