REMARK Name = BDB040207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.809 2.457 0.556 0.00 0.00 -0.034 A ATOM 2 C LIG 1 1.499 1.972 0.714 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.173 0.663 0.373 0.00 0.00 +0.130 A ATOM 4 N LIG 1 2.098 -0.190 -0.121 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 3.362 0.235 -0.280 0.00 0.00 +0.121 A ATOM 6 C LIG 1 3.734 1.541 0.030 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.130 0.151 0.517 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.258 0.806 0.986 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.415 1.946 1.380 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.358 -0.168 0.934 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.682 0.006 1.292 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.548 -1.086 1.145 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.047 -2.312 0.638 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.696 -2.473 0.278 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.862 -1.371 0.439 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.402 -1.228 0.147 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -2.170 -3.772 -0.267 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -1.148 -4.271 0.483 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.668 -3.638 -1.527 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.101 -4.761 -0.337 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.012 -0.962 1.507 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.835 -1.045 0.301 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.619 -0.245 -0.293 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.273 -1.193 0.598 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.586 -2.673 0.958 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -8.763 -2.968 -0.545 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.985 -1.458 -0.762 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -8.876 -0.085 1.435 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 3.212 4.000 0.921 0.00 0.00 +0.003 C ATOM 30 C LIG 1 2.658 4.534 2.301 0.00 0.00 +0.012 C ATOM 31 C LIG 1 3.960 4.030 2.952 0.00 0.00 +0.002 C ATOM 32 C LIG 1 4.638 4.197 1.579 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 2.877 4.857 -0.318 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 5.363 6.037 -1.772 0.00 0.00 +0.151 C ATOM 35 N LIG 1 4.442 6.762 -0.939 0.00 0.00 -0.320 N ATOM 36 C LIG 1 3.341 6.273 -0.282 0.00 0.00 +0.134 A ATOM 37 N LIG 1 2.760 7.272 0.352 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 3.495 8.411 0.129 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 4.500 8.089 -0.650 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 4.342 -0.618 -0.825 0.00 0.00 -0.328 N ATOM 41 H LIG 1 5.156 -0.595 -0.214 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 3.883 -1.995 -1.033 0.00 0.00 +0.122 C BRANCH 42 43 ATOM 43 C LIG 1 4.972 -2.814 -1.744 0.00 0.00 +0.126 C BRANCH 43 44 ATOM 44 N LIG 1 4.611 -4.210 -1.932 0.00 0.00 -0.300 N ATOM 45 C LIG 1 4.674 -5.137 -0.898 0.00 0.00 +0.216 C ATOM 46 O LIG 1 5.186 -4.967 0.196 0.00 0.00 -0.276 OA ATOM 47 C LIG 1 3.928 -6.374 -1.338 0.00 0.00 +0.097 C ATOM 48 C LIG 1 3.731 -6.149 -2.834 0.00 0.00 +0.028 C ATOM 49 C LIG 1 3.706 -4.639 -2.967 0.00 0.00 +0.108 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 12