REMARK Name = BDB041455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 0.847 -0.439 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.170 1.394 -1.703 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.043 1.095 -2.332 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.163 1.758 -3.601 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.069 2.529 -3.907 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.947 0.226 -1.676 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.663 -0.333 -0.416 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.112 2.465 -2.684 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.439 -0.017 0.170 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.804 1.129 0.296 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.271 -1.620 -0.841 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.568 -1.241 -0.327 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.787 0.070 -0.036 0.00 0.00 +0.143 A ATOM 14 C LIG 1 -4.969 0.830 0.797 0.00 0.00 +0.097 A ATOM 15 N LIG 1 -5.213 2.139 1.078 0.00 0.00 -0.243 NA ATOM 16 C LIG 1 -6.329 2.714 0.543 0.00 0.00 +0.144 A ATOM 17 C LIG 1 -7.215 1.989 -0.258 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.741 0.195 1.407 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.645 -0.078 0.457 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.940 0.654 -0.543 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -3.146 -0.546 -0.856 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 C LIG 1 -6.646 4.171 0.860 0.00 0.00 +0.434 C ATOM 23 F LIG 1 -5.573 4.899 1.279 0.00 0.00 -0.164 F ATOM 24 F LIG 1 -7.591 4.299 1.837 0.00 0.00 -0.164 F ATOM 25 F LIG 1 -7.147 4.845 -0.218 0.00 0.00 -0.164 F ENDBRANCH 16 22 BRANCH 11 27 ATOM 26 C LIG 1 -4.811 -4.058 -0.343 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.819 -2.917 -0.147 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 28 ATOM 28 C LIG 1 2.691 -1.281 0.213 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 4.090 -0.659 0.384 0.00 0.00 -0.034 A ATOM 30 C LIG 1 5.271 -1.363 0.006 0.00 0.00 -0.017 A ATOM 31 C LIG 1 5.225 -2.734 -0.610 0.00 0.00 +0.046 C ATOM 32 C LIG 1 6.510 -0.713 0.212 0.00 0.00 +0.116 A ATOM 33 N LIG 1 7.786 -1.140 -0.062 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 8.632 -0.186 0.300 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 7.904 0.828 0.801 0.00 0.00 -0.247 N ATOM 36 C LIG 1 8.572 2.010 1.273 0.00 0.00 +0.175 C ATOM 37 C LIG 1 6.562 0.558 0.768 0.00 0.00 +0.089 A ATOM 38 C LIG 1 5.426 1.268 1.150 0.00 0.00 +0.030 A ATOM 39 C LIG 1 4.198 0.633 0.947 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.272 -2.076 1.466 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 2.318 -1.315 2.765 0.00 0.00 +0.306 C ATOM 42 O LIG 1 1.873 -0.204 2.996 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 2.888 -2.032 3.756 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 2.849 -1.438 4.534 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 9