REMARK Name = BDB042277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.296 -0.736 -1.492 0.00 0.00 +0.142 A ATOM 2 C LIG 1 0.015 -0.230 -1.355 0.00 0.00 +0.124 A ATOM 3 CL LIG 1 0.760 0.610 -2.678 0.00 0.00 -0.076 Cl ATOM 4 C LIG 1 0.724 -0.403 -0.151 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.121 -1.089 0.907 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.181 -1.580 0.779 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.878 -1.423 -0.417 0.00 0.00 +0.047 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 2.024 0.036 -0.077 0.00 0.00 -0.488 OA BRANCH 8 9 ATOM 9 C LIG 1 2.337 0.819 1.085 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 3.478 0.187 1.901 0.00 0.00 +0.170 C ATOM 11 O LIG 1 3.018 -1.036 2.511 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 3.605 -2.193 1.911 0.00 0.00 +0.175 C ATOM 13 C LIG 1 5.131 -2.159 2.094 0.00 0.00 +0.112 C ATOM 14 N LIG 1 5.780 -0.885 1.703 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 4.787 0.015 1.077 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 6.472 -0.269 2.855 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 7.584 0.793 2.514 0.00 0.00 +0.085 C ATOM 18 N LIG 1 8.668 0.238 1.650 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 9.488 -0.733 2.414 0.00 0.00 +0.103 C ATOM 20 C LIG 1 9.666 -0.455 3.938 0.00 0.00 +0.065 C ATOM 21 C LIG 1 11.033 -0.937 4.420 0.00 0.00 +0.025 C ATOM 22 N LIG 1 9.467 0.958 4.295 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 9.549 1.083 5.306 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.134 1.421 3.853 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 9.471 1.343 1.058 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.601 0.819 0.139 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.907 1.060 0.564 0.00 0.00 -0.268 N ATOM 28 C LIG 1 13.053 0.473 0.074 0.00 0.00 +0.057 A ATOM 29 C LIG 1 14.148 0.951 0.685 0.00 0.00 +0.048 A ATOM 30 N LIG 1 15.394 0.460 0.420 0.00 0.00 -0.324 N ATOM 31 H LIG 1 16.209 0.804 0.911 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 15.611 -0.591 -0.447 0.00 0.00 +0.253 A ATOM 33 C LIG 1 14.400 -1.094 -1.190 0.00 0.00 +0.023 A ATOM 34 O LIG 1 16.725 -1.088 -0.568 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 13.846 2.020 1.691 0.00 0.00 +0.023 C ATOM 36 C LIG 1 14.404 3.383 1.250 0.00 0.00 +0.019 C ATOM 37 C LIG 1 14.356 1.663 3.087 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.182 -0.578 -0.897 0.00 0.00 +0.034 A ATOM 39 C LIG 1 12.296 2.015 1.632 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.331 0.206 -0.897 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 14.583 -2.228 -2.158 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 15.319 -1.861 -3.427 0.00 0.00 -0.043 A ATOM 43 C LIG 1 14.631 -1.315 -4.525 0.00 0.00 +0.007 A ATOM 44 C LIG 1 15.327 -0.974 -5.688 0.00 0.00 +0.038 A ATOM 45 C LIG 1 16.701 -1.174 -5.757 0.00 0.00 +0.123 A ATOM 46 F LIG 1 17.364 -0.843 -6.874 0.00 0.00 -0.205 F ATOM 47 C LIG 1 17.398 -1.718 -4.691 0.00 0.00 +0.038 A ATOM 48 C LIG 1 16.707 -2.062 -3.526 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 1 49 ATOM 49 O LIG 1 -1.923 -0.493 -2.692 0.00 0.00 -0.488 OA BRANCH 49 50 ATOM 50 C LIG 1 -3.288 -0.898 -2.875 0.00 0.00 +0.262 C BRANCH 50 53 ATOM 51 N LIG 1 -6.739 0.472 -1.732 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -5.718 -0.462 -2.273 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -4.278 0.109 -2.257 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -4.237 1.343 -3.006 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -5.135 2.303 -2.440 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -6.575 1.772 -2.420 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -6.655 0.608 -0.264 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -9.215 -3.149 3.346 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -8.838 -1.871 2.595 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -7.420 -1.557 2.860 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -7.297 -1.364 3.856 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.974 -0.416 2.049 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -7.266 -0.596 0.524 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -8.710 -0.889 0.223 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.122 -2.035 1.075 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -9.554 0.305 0.437 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -11.057 0.029 0.301 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -11.560 -0.132 -0.980 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -12.887 -0.216 -1.331 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -13.045 -0.304 -2.656 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -14.285 -0.318 -3.238 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -14.396 -0.345 -4.245 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -15.446 -0.226 -2.502 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -15.288 -0.164 -1.007 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -16.543 -0.181 -3.046 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -11.743 -0.308 -3.398 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -11.535 -1.597 -4.195 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -11.607 0.922 -4.306 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -14.044 -0.176 -0.481 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -10.737 -0.222 -2.215 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -11.750 -0.010 1.324 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -16.532 -0.115 -0.166 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -17.000 1.300 0.112 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -17.990 1.893 -0.689 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -18.411 3.202 -0.448 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -17.847 3.924 0.595 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -18.255 5.176 0.834 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -16.856 3.365 1.396 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -16.435 2.053 1.156 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18