REMARK Name = BDB009993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.623 -2.639 0.708 0.00 0.00 +0.169 A ATOM 2 N LIG 1 0.964 -1.721 -0.094 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.393 -1.945 0.040 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.472 -3.059 0.856 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.616 -3.664 1.202 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.691 -3.079 0.656 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.711 -1.985 -0.139 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.557 -1.365 -0.454 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.759 -3.467 1.268 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.542 -3.961 2.073 0.00 0.00 +0.053 C ATOM 11 C LIG 1 5.314 -3.298 1.565 0.00 0.00 +0.007 A ATOM 12 S LIG 1 3.784 -4.056 1.698 0.00 0.00 -0.069 S ATOM 13 C LIG 1 3.046 -2.704 0.931 0.00 0.00 +0.144 A ATOM 14 N LIG 1 3.874 -1.736 0.592 0.00 0.00 -0.244 NA ATOM 15 C LIG 1 5.165 -2.073 0.951 0.00 0.00 +0.122 A ENDBRANCH 1 13 BRANCH 6 16 ATOM 16 C LIG 1 -4.038 -3.679 0.964 0.00 0.00 +0.375 C ATOM 17 O LIG 1 -5.125 -3.269 0.587 0.00 0.00 -0.242 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.972 -4.784 1.742 0.00 0.00 -0.475 OA ATOM 19 H LIG 1 -4.905 -5.055 1.855 0.00 0.00 +0.296 HD ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 8 20 ATOM 20 N LIG 1 -1.561 -0.211 -1.228 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -0.856 0.449 -0.920 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.854 0.438 -1.491 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -2.676 1.300 -2.744 0.00 0.00 +0.028 C BRANCH 22 24 ATOM 24 C LIG 1 -3.324 1.247 -0.267 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.594 2.129 -0.395 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -3.688 3.372 -0.442 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -2.557 2.526 0.166 0.00 0.00 +0.005 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 8 20 BRANCH 2 28 ATOM 28 C LIG 1 1.580 -0.806 -1.049 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.618 0.636 -0.590 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.847 1.004 0.742 0.00 0.00 +0.006 A ATOM 31 C LIG 1 1.878 2.351 1.115 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.700 3.364 0.163 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.500 3.001 -1.175 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.467 1.654 -1.547 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.734 4.812 0.586 0.00 0.00 +0.417 C ATOM 36 F LIG 1 1.538 5.684 -0.443 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.921 5.164 1.151 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.776 5.105 1.509 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9