REMARK Name = BDB041783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.844 1.991 0.134 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -3.026 0.558 -0.403 0.00 0.00 +0.173 C ATOM 3 C LIG 1 -2.741 -0.537 0.658 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.311 -1.640 0.295 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.167 -0.311 1.985 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.598 0.981 2.308 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.269 1.452 3.434 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.172 2.813 3.508 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.752 3.181 2.297 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.389 2.084 1.509 0.00 0.00 +0.024 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.821 1.862 0.745 0.00 0.00 +0.059 A ATOM 12 N LIG 1 -0.486 1.492 0.676 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -1.388 2.405 0.231 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -1.012 3.695 -0.149 0.00 0.00 +0.024 A ATOM 15 C LIG 1 0.326 4.055 -0.081 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.257 3.130 0.368 0.00 0.00 +0.025 A BRANCH 11 17 ATOM 17 C LIG 1 1.819 0.822 1.201 0.00 0.00 +0.160 C BRANCH 17 19 ATOM 18 C LIG 1 3.489 0.549 -0.586 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.382 0.086 0.087 0.00 0.00 -0.306 N ATOM 20 H LIG 1 1.838 -0.688 -0.270 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.091 1.562 -0.237 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.134 -1.122 -2.434 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.925 -0.239 -1.791 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.285 0.139 -2.344 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.421 -0.417 -1.602 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 6.546 -1.881 -1.730 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.983 -2.447 -1.515 0.00 0.00 +0.100 C ATOM 28 N LIG 1 8.778 -1.609 -0.611 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 8.883 -0.231 -1.126 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.674 0.249 -1.970 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 10.114 -2.098 -0.208 0.00 0.00 +0.108 C ATOM 32 C LIG 1 10.073 -3.512 0.391 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.614 -4.088 -0.832 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.930 -2.756 -1.328 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.142 0.780 4.337 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.441 1.373 5.575 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -6.318 0.744 6.462 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.914 -0.466 6.114 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.656 -1.040 4.869 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.776 -0.418 3.978 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -4.383 0.327 -0.934 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -4.964 -0.370 -0.483 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.782 0.900 -2.117 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -4.067 1.637 -2.784 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.162 0.588 -2.556 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -6.400 0.346 -3.914 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -7.703 0.081 -4.362 0.00 0.00 +0.056 A ATOM 48 C LIG 1 -8.755 0.073 -3.430 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -8.517 0.330 -2.077 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -7.221 0.597 -1.637 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 -7.980 -0.174 -5.826 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -8.797 -1.248 -6.024 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -8.594 0.881 -6.428 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -6.858 -0.422 -6.555 0.00 0.00 -0.166 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -2.771 -1.313 2.981 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -1.298 -1.201 3.354 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12