REMARK Name = BDB030682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.202 -0.955 0.996 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.348 0.045 0.474 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.028 0.160 0.920 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -0.530 -0.719 1.896 0.00 0.00 +0.104 A ATOM 5 C LIG 1 -1.380 -1.701 2.415 0.00 0.00 +0.151 A ATOM 6 F LIG 1 -0.973 -2.572 3.348 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -2.698 -1.818 1.973 0.00 0.00 +0.065 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.487 -4.451 -1.026 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.988 -3.544 0.111 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.861 -3.487 1.311 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.735 -4.628 1.530 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.570 -2.207 1.415 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.586 -1.020 1.516 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -4.520 -1.049 0.482 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.658 -2.145 -0.509 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 0.811 -0.610 2.343 0.00 0.00 -0.216 N ATOM 17 N LIG 1 1.337 -1.423 3.284 0.00 0.00 -0.060 NA ATOM 18 N LIG 1 2.602 -1.085 3.486 0.00 0.00 -0.124 NA ATOM 19 C LIG 1 2.910 -0.035 2.662 0.00 0.00 +0.167 A ATOM 20 C LIG 1 1.782 0.281 1.929 0.00 0.00 +0.149 A BRANCH 19 21 ATOM 21 C LIG 1 4.238 0.573 2.637 0.00 0.00 +0.266 C ATOM 22 N LIG 1 4.400 1.615 1.739 0.00 0.00 -0.310 N ATOM 23 H LIG 1 3.628 1.899 1.155 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 5.156 0.189 3.356 0.00 0.00 -0.268 OA BRANCH 22 25 ATOM 25 C LIG 1 5.659 2.317 1.594 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 6.447 1.865 0.363 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 7.024 0.449 0.518 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 7.849 -0.035 -0.593 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 7.166 -0.121 -1.893 0.00 0.00 +0.112 C ATOM 30 C LIG 1 7.682 0.903 -2.917 0.00 0.00 +0.175 C ATOM 31 O LIG 1 9.090 0.800 -3.168 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 9.831 0.299 -2.044 0.00 0.00 +0.175 C ATOM 33 C LIG 1 9.163 0.618 -0.697 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 4 16 BRANCH 2 34 ATOM 34 N LIG 1 -2.932 0.905 -0.483 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.917 0.677 -0.627 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.327 1.912 -1.195 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -1.141 2.213 -1.198 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.226 2.664 -2.093 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -4.388 3.324 -1.673 0.00 0.00 +0.071 A ATOM 40 C LIG 1 -5.153 3.994 -2.642 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -4.713 3.997 -3.955 0.00 0.00 +0.130 A ATOM 42 CL LIG 1 -5.601 4.798 -5.181 0.00 0.00 -0.062 Cl ATOM 43 N LIG 1 -3.585 3.394 -4.374 0.00 0.00 -0.243 NA ATOM 44 C LIG 1 -2.857 2.749 -3.432 0.00 0.00 +0.126 A BRANCH 39 45 ATOM 45 C LIG 1 -4.820 3.337 -0.235 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -5.766 4.282 0.024 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.375 2.153 0.136 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.806 3.584 0.633 0.00 0.00 -0.166 F ENDBRANCH 39 45 ENDBRANCH 36 38 ENDBRANCH 2 34 TORSDOF 10