REMARK Name = BDB030643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.422 0.194 0.471 0.00 0.00 +0.069 A ATOM 2 C LIG 1 0.485 -0.853 0.526 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.882 -0.568 0.527 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.336 0.773 0.480 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.393 1.806 0.426 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.976 1.522 0.420 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.732 1.016 0.504 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.170 1.581 1.806 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.640 2.039 1.704 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.839 3.151 0.745 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.201 3.133 0.219 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.829 3.128 -0.336 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.253 1.736 -0.685 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 5.006 -0.046 0.424 0.00 0.00 +0.167 A ATOM 15 N LIG 1 4.596 -1.352 0.506 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 3.271 -1.378 0.529 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 2.811 -0.109 0.466 0.00 0.00 -0.219 N ATOM 18 C LIG 1 3.881 0.759 0.400 0.00 0.00 +0.149 A BRANCH 14 21 ATOM 19 N LIG 1 6.673 1.687 0.344 0.00 0.00 -0.308 N ATOM 20 H LIG 1 5.902 2.332 0.296 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 6.420 0.325 0.375 0.00 0.00 +0.266 C ATOM 22 O LIG 1 7.318 -0.511 0.380 0.00 0.00 -0.268 OA BRANCH 19 23 ATOM 23 C LIG 1 8.009 2.211 0.105 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 8.120 2.891 -1.265 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 O LIG 1 7.841 1.948 -2.300 0.00 0.00 -0.378 OA BRANCH 25 27 ATOM 26 C LIG 1 7.615 1.472 -4.628 0.00 0.00 +0.034 C ATOM 27 C LIG 1 8.000 2.516 -3.597 0.00 0.00 +0.156 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 3 28 ATOM 28 N LIG 1 -1.900 -1.544 0.556 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.827 -1.123 0.535 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.781 -2.912 0.608 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.744 -3.562 0.652 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.061 -3.661 0.522 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -4.194 -3.386 1.308 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -4.159 -2.162 2.539 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.376 -4.127 1.119 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.626 -3.862 1.911 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -5.375 -5.152 0.162 0.00 0.00 +0.148 A ATOM 38 F LIG 1 -6.498 -5.862 -0.042 0.00 0.00 -0.203 F ATOM 39 C LIG 1 -4.234 -5.486 -0.581 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -3.093 -4.704 -0.421 0.00 0.00 +0.040 A BRANCH 39 41 ATOM 41 N LIG 1 -4.297 -6.433 -1.615 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -3.407 -6.869 -1.839 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -5.045 -7.111 -1.483 0.00 0.00 +0.142 HD ENDBRANCH 39 41 ENDBRANCH 30 32 ENDBRANCH 3 28 TORSDOF 10