REMARK Name = BDB030693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.077 -0.773 0.295 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.041 0.630 0.111 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.841 1.332 0.246 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.657 0.647 0.571 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.690 -0.742 0.760 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.892 -1.442 0.621 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.291 -5.481 -0.500 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.644 -4.132 -0.066 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.810 -3.716 1.083 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.788 -2.188 1.311 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.310 -1.446 0.116 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.341 -2.226 -1.145 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.575 -3.156 -1.176 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.557 1.373 0.704 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.621 2.708 0.505 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.874 3.104 0.678 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.636 2.013 1.005 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.812 0.902 1.029 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.071 2.116 1.263 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.695 0.941 1.647 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.171 0.080 1.671 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.689 3.171 1.149 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.127 0.879 1.859 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.868 0.527 0.571 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.383 0.509 0.802 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.115 0.144 -0.417 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 10.517 0.612 -0.348 0.00 0.00 +0.112 C ATOM 28 C LIG 1 11.415 -0.136 -1.343 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.514 -1.538 -1.055 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.358 -2.056 -0.385 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.063 -1.300 -0.730 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.285 1.229 -0.185 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -5.036 0.539 -0.186 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.541 2.541 -0.496 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -3.732 3.444 -0.655 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.965 2.854 -0.724 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.983 2.617 0.204 0.00 0.00 +0.072 A ATOM 38 C LIG 1 -8.297 2.948 -0.164 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -8.543 3.511 -1.408 0.00 0.00 +0.117 A ATOM 40 N LIG 1 -7.566 3.774 -2.288 0.00 0.00 -0.240 NA ATOM 41 C LIG 1 -6.299 3.455 -1.929 0.00 0.00 +0.126 A BRANCH 37 42 ATOM 42 C LIG 1 -6.706 2.043 1.561 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -7.752 2.185 2.424 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -6.465 0.705 1.505 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.639 2.604 2.186 0.00 0.00 -0.166 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 N LIG 1 -9.830 3.875 -1.779 0.00 0.00 -0.343 N ATOM 47 H LIG 1 -10.489 3.110 -1.702 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -9.780 4.238 -2.728 0.00 0.00 +0.144 HD ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11