REMARK Name = BDB043726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.053 -0.187 0.931 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -1.586 -1.376 0.439 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -2.142 -1.020 -0.778 0.00 0.00 +0.153 A ATOM 4 N LIG 1 -1.968 0.318 -1.034 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -1.327 0.811 0.008 0.00 0.00 +0.119 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 0.948 -0.475 2.331 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -0.379 -0.033 2.160 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -1.088 0.553 3.213 0.00 0.00 +0.166 A ATOM 9 F LIG 1 -2.361 0.939 3.028 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -0.489 0.702 4.459 0.00 0.00 +0.078 A ATOM 11 CL LIG 1 -1.353 1.406 5.770 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.821 0.269 4.656 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.534 -0.309 3.599 0.00 0.00 +0.008 A BRANCH 6 14 ATOM 14 C LIG 1 1.805 -1.014 1.204 0.00 0.00 +0.133 C BRANCH 14 17 ATOM 15 N LIG 1 3.350 -0.443 -0.568 0.00 0.00 -0.310 N ATOM 16 H LIG 1 3.417 -1.450 -0.650 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 2.532 0.071 0.420 0.00 0.00 +0.218 C ATOM 18 O LIG 1 2.397 1.269 0.645 0.00 0.00 -0.275 OA BRANCH 15 20 ATOM 19 C LIG 1 4.923 -0.602 -2.423 0.00 0.00 +0.031 C ATOM 20 C LIG 1 4.204 0.360 -1.459 0.00 0.00 +0.026 C ATOM 21 C LIG 1 5.266 1.123 -0.652 0.00 0.00 +0.031 C ATOM 22 C LIG 1 3.368 1.343 -2.294 0.00 0.00 +0.031 C ENDBRANCH 15 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 -1.568 -2.653 1.150 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -0.816 -3.728 0.656 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -0.787 -4.939 1.349 0.00 0.00 +0.077 A ATOM 26 CL LIG 1 0.170 -6.235 0.740 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.514 -5.084 2.527 0.00 0.00 +0.142 A ATOM 28 F LIG 1 -1.490 -6.238 3.211 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -2.277 -4.031 3.020 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -2.306 -2.816 2.332 0.00 0.00 +0.013 A ENDBRANCH 2 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.906 2.253 0.157 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -2.131 3.126 0.494 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -1.915 4.578 0.088 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -1.708 4.721 -1.421 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -1.076 3.488 -2.070 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -0.162 2.741 -1.104 0.00 0.00 +0.011 C ENDBRANCH 5 31 BRANCH 3 37 ATOM 37 C LIG 1 -2.898 -1.970 -1.768 0.00 0.00 +0.270 A ATOM 38 O LIG 1 -3.442 -1.546 -2.957 0.00 0.00 -0.403 OA ATOM 39 C LIG 1 -3.978 -2.693 -3.449 0.00 0.00 +0.305 A ATOM 40 N LIG 1 -3.778 -3.732 -2.674 0.00 0.00 -0.092 NA ATOM 41 N LIG 1 -3.082 -3.265 -1.578 0.00 0.00 -0.104 NA BRANCH 39 42 ATOM 42 N LIG 1 -4.591 -2.606 -4.632 0.00 0.00 -0.312 N ATOM 43 H LIG 1 -4.347 -1.812 -5.211 0.00 0.00 +0.147 HD ATOM 44 H LIG 1 -4.694 -3.474 -5.144 0.00 0.00 +0.147 HD ENDBRANCH 39 42 ENDBRANCH 3 37 TORSDOF 8