REMARK Name = BDB042972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.363 -1.781 -0.756 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.755 -0.620 -0.068 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.291 -1.008 0.161 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.734 -0.186 -0.675 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.861 0.711 0.493 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.429 -0.381 1.385 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.251 -2.519 -0.005 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.298 -2.741 -1.092 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.277 -2.196 -2.236 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.120 -1.472 -1.903 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.655 -0.507 -2.731 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.357 -0.317 -3.860 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.452 -1.002 -4.230 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.915 -1.970 -3.405 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.784 -3.243 -1.499 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.917 -2.094 0.355 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.008 -3.030 -0.159 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.333 -3.889 0.720 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.524 -3.782 2.098 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.422 -2.843 2.592 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.621 -2.755 3.913 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.135 -2.013 1.737 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.683 0.106 -0.523 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.791 -1.293 -0.521 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -7.631 -1.914 -1.169 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.632 0.875 0.184 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -4.846 1.797 -0.752 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.200 1.672 1.359 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.041 0.898 -0.548 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.710 0.828 -1.283 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.227 1.252 0.691 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.077 2.483 1.648 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.084 3.603 1.359 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.091 2.137 3.139 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.317 0.217 1.089 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.781 0.674 1.053 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.245 1.154 -0.325 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 6.646 1.594 -0.319 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 6.807 2.149 -1.162 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 7.588 0.453 -0.342 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 9.032 0.995 -0.295 0.00 0.00 +0.154 C BRANCH 41 42 ATOM 42 O LIG 1 9.162 1.882 0.823 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 8.278 2.298 0.910 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 10.059 -0.136 -0.173 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 10.000 -1.048 -1.271 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 10.745 -0.602 -2.397 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17