REMARK Name = BDB037643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 0.756 -0.035 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.585 0.687 -0.301 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.761 0.942 0.572 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.833 1.668 -0.258 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.022 1.102 -1.691 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.889 0.630 -2.393 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.144 1.172 -2.217 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.694 0.482 -1.664 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.600 0.151 -2.076 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.514 0.579 -1.160 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.135 -0.408 1.177 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.731 -1.450 0.443 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.045 -2.669 1.055 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.774 -2.854 2.404 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.071 -4.027 2.984 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.196 -1.843 3.157 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.880 -0.626 2.547 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.065 -0.626 -3.167 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.324 -0.352 -3.717 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.808 -1.129 -4.770 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.052 -2.196 -5.255 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.818 -2.497 -4.681 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.327 -1.719 -3.631 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.145 1.774 0.390 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.932 1.413 -0.137 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.324 2.464 1.563 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.395 2.935 2.210 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.721 2.601 2.054 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.931 2.688 3.437 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.228 2.820 3.960 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.311 2.891 3.071 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -8.104 2.819 1.693 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.812 2.676 1.182 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.442 2.920 5.451 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.688 2.532 5.839 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.286 4.191 5.914 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.575 2.150 6.165 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.020 0.545 -3.849 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.886 -0.617 -4.324 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.486 1.051 1.264 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.153 -0.070 2.667 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.578 0.124 1.445 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.110 -0.120 0.611 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.709 0.422 3.700 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.164 -0.897 3.751 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.381 -0.931 2.658 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 4.653 -1.848 1.488 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 4.967 -1.133 0.239 0.00 0.00 -0.290 NA ATOM 49 C LIG 1 6.255 -0.388 0.274 0.00 0.00 +0.083 C ATOM 50 C LIG 1 7.472 -1.332 0.088 0.00 0.00 +0.179 C ATOM 51 O LIG 1 7.413 -2.035 -1.172 0.00 0.00 -0.374 OA ATOM 52 C LIG 1 6.176 -1.745 -1.862 0.00 0.00 +0.132 C ATOM 53 C LIG 1 6.182 -0.257 -2.231 0.00 0.00 +0.034 C ATOM 54 C LIG 1 6.216 0.566 -0.938 0.00 0.00 +0.024 C ATOM 55 C LIG 1 4.993 -2.072 -0.915 0.00 0.00 +0.116 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11