REMARK Name = BDB061883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.717 -0.405 -0.229 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.743 1.102 0.105 0.00 0.00 +0.238 C ATOM 3 N LIG 1 0.201 1.933 -0.453 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.400 1.567 -1.214 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.770 2.882 -1.908 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.385 3.935 -0.875 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.115 3.369 -0.257 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.612 1.544 0.870 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 2.516 1.070 -0.259 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.748 0.885 -0.840 0.00 0.00 -0.302 N ATOM 11 H LIG 1 3.928 1.158 -1.803 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 2.316 0.792 0.922 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.930 0.554 -0.038 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 6.146 1.087 -0.813 0.00 0.00 +0.231 C ATOM 15 O LIG 1 6.089 1.396 -2.003 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 7.309 1.223 -0.118 0.00 0.00 -0.328 N ATOM 17 H LIG 1 7.430 0.886 0.831 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 8.130 1.531 -0.620 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 5.027 -0.958 0.214 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 6.000 -1.324 1.310 0.00 0.00 -0.045 A ATOM 21 C LIG 1 7.204 -1.978 1.011 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.114 -2.281 2.026 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.826 -1.938 3.347 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.626 -1.303 3.656 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.716 -0.997 2.643 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -1.811 -2.373 0.910 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.376 -1.071 0.898 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -1.666 -0.435 1.635 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.612 -3.143 -0.030 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.459 -2.880 2.224 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.036 -1.812 3.151 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -0.332 -3.187 3.426 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -1.542 -3.817 2.913 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -1.271 -4.527 2.227 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 -1.310 -0.674 -1.624 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 N LIG 1 -2.744 -0.477 -1.730 0.00 0.00 -0.309 N ATOM 37 H LIG 1 -3.352 -1.251 -1.476 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -3.292 0.675 -2.233 0.00 0.00 +0.248 C ATOM 39 O LIG 1 -2.611 1.639 -2.574 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.777 0.718 -2.413 0.00 0.00 +0.080 A ATOM 41 C LIG 1 -5.679 -0.228 -1.889 0.00 0.00 +0.132 A ATOM 42 C LIG 1 -7.054 -0.120 -2.164 0.00 0.00 +0.048 A ATOM 43 C LIG 1 -7.543 0.944 -2.921 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -6.650 1.891 -3.420 0.00 0.00 +0.122 A ATOM 45 C LIG 1 -5.281 1.793 -3.168 0.00 0.00 +0.046 A BRANCH 44 46 ATOM 46 S LIG 1 -7.267 3.244 -4.373 0.00 0.00 +0.147 S ATOM 47 F LIG 1 -6.122 4.347 -4.421 0.00 0.00 -0.056 F ATOM 48 O LIG 1 -8.355 3.845 -3.629 0.00 0.00 -0.138 OA ATOM 49 O LIG 1 -7.423 2.775 -5.734 0.00 0.00 -0.138 OA ENDBRANCH 44 46 BRANCH 41 50 ATOM 50 O LIG 1 -5.210 -1.296 -1.165 0.00 0.00 -0.494 OA ATOM 51 C LIG 1 -5.835 -1.413 0.114 0.00 0.00 +0.277 C ENDBRANCH 41 50 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14