REMARK Name = BDB006765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 -2.696 -1.090 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.972 -2.616 0.057 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.109 -1.710 -0.514 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -3.237 -0.716 -1.366 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -2.210 -1.554 -2.027 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.595 -1.944 -2.894 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.420 -3.931 0.679 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.660 -3.984 2.063 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.479 -2.874 2.797 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -4.091 -5.157 2.686 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -4.387 -5.192 4.381 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.293 -6.309 1.931 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.064 -6.279 0.556 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.633 -5.102 -0.066 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.897 -1.001 0.605 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -6.250 -1.277 0.873 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -6.918 -2.193 0.162 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.958 -0.634 1.888 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -6.317 0.304 2.683 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -7.179 1.103 3.937 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.973 0.591 2.472 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.271 -0.056 1.447 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 0.177 -1.481 -0.963 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.333 -0.917 -1.646 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.500 -2.593 -0.514 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.080 -3.433 0.275 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.902 0.175 -1.240 0.00 0.00 +0.142 A ATOM 28 C LIG 1 1.467 -1.025 -0.634 0.00 0.00 +0.076 A ATOM 29 C LIG 1 2.311 -1.694 0.254 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.580 -1.183 0.538 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.017 0.006 -0.057 0.00 0.00 +0.063 A ATOM 32 C LIG 1 3.173 0.684 -0.949 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 1.377 2.001 -2.693 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.001 0.764 -2.097 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.377 0.503 0.289 0.00 0.00 +0.342 C ATOM 36 O LIG 1 6.151 -0.105 1.009 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.605 1.704 -0.294 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.879 2.288 0.029 0.00 0.00 +0.369 C ATOM 39 C LIG 1 7.082 3.436 -0.955 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 6.851 2.809 1.362 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.066 2.958 1.932 0.00 0.00 +0.404 C ATOM 42 N LIG 1 7.911 3.369 3.217 0.00 0.00 -0.271 N ATOM 43 H LIG 1 6.967 3.382 3.588 0.00 0.00 +0.153 HD ATOM 44 O LIG 1 9.141 2.758 1.388 0.00 0.00 -0.226 OA BRANCH 42 45 ATOM 45 C LIG 1 9.034 3.469 4.125 0.00 0.00 +0.228 C BRANCH 45 46 ATOM 46 C LIG 1 8.568 3.969 5.478 0.00 0.00 +0.322 C ATOM 47 O LIG 1 7.410 4.125 5.835 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 9.588 4.225 6.320 0.00 0.00 -0.480 OA ATOM 49 H LIG 1 9.152 4.526 7.145 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 50 ATOM 50 C LIG 1 -4.949 -2.493 -1.467 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -5.524 -3.103 -2.272 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C LIG 1 -4.034 0.174 -2.348 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C LIG 1 -3.281 1.342 -3.053 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -2.236 0.835 -4.059 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -2.600 2.271 -2.035 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -4.326 2.167 -3.835 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 16