REMARK Name = BDB042416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.165 -0.973 -0.346 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -3.954 0.388 -0.679 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -2.650 0.858 -0.908 0.00 0.00 +0.154 A ATOM 4 F LIG 1 -2.470 2.139 -1.277 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -1.532 0.015 -0.794 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.760 -1.328 -0.447 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -3.055 -1.816 -0.228 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.295 -4.138 1.656 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -7.780 -2.960 0.942 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -7.372 -2.974 -0.482 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.873 -2.679 -0.740 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -5.496 -1.398 -0.104 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -5.809 -1.374 1.347 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -7.306 -1.706 1.572 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 -0.163 0.504 -1.035 0.00 0.00 -0.015 A ATOM 16 C LIG 1 0.855 0.304 -0.086 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.160 0.758 -0.312 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.476 1.417 -1.505 0.00 0.00 +0.037 A ATOM 19 C LIG 1 1.471 1.641 -2.451 0.00 0.00 +0.013 A ATOM 20 C LIG 1 0.169 1.185 -2.218 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 3.849 1.917 -1.794 0.00 0.00 +0.244 C ATOM 22 N LIG 1 4.888 1.243 -1.176 0.00 0.00 -0.311 N ATOM 23 H LIG 1 4.686 0.316 -0.829 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.018 2.851 -2.569 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 6.261 1.560 -1.521 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 7.265 1.026 -0.500 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 7.416 -0.501 -0.581 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 8.364 -1.115 0.352 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 8.065 -0.899 1.778 0.00 0.00 +0.112 C ATOM 30 C LIG 1 9.076 0.023 2.480 0.00 0.00 +0.175 C ATOM 31 O LIG 1 10.427 -0.450 2.397 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 10.688 -1.218 1.214 0.00 0.00 +0.175 C ATOM 33 C LIG 1 9.775 -0.837 0.038 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 34 ATOM 34 N LIG 1 -5.101 1.225 -0.803 0.00 0.00 -0.294 N ATOM 35 H LIG 1 -5.920 0.628 -0.647 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 -5.300 2.431 -0.071 0.00 0.00 +0.149 A ATOM 37 C LIG 1 -6.475 3.144 -0.328 0.00 0.00 +0.103 A ATOM 38 C LIG 1 -6.648 4.244 0.502 0.00 0.00 +0.155 A ATOM 39 CL LIG 1 -8.077 5.206 0.416 0.00 0.00 -0.060 Cl ATOM 40 N LIG 1 -5.763 4.693 1.409 0.00 0.00 -0.222 NA ATOM 41 C LIG 1 -4.654 3.959 1.510 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -4.382 2.840 0.829 0.00 0.00 -0.219 NA BRANCH 37 43 ATOM 43 N LIG 1 -7.478 2.632 -1.188 0.00 0.00 -0.353 N ATOM 44 H LIG 1 -7.062 2.112 -1.962 0.00 0.00 +0.143 HD ATOM 45 H LIG 1 -8.116 3.357 -1.511 0.00 0.00 +0.143 HD ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 34 TORSDOF 10