REMARK Name = BDB037635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.580 1.787 1.312 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.561 1.027 0.991 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.517 -0.214 0.386 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.842 -0.717 0.415 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.650 0.147 1.057 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.772 -0.832 -0.082 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.677 0.372 -0.459 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.905 1.275 1.242 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.797 1.343 0.744 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.906 1.727 1.130 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.310 -2.043 -0.038 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.655 -2.210 -0.414 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.567 -1.112 -0.794 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -5.774 -1.077 0.116 0.00 0.00 +0.203 C ATOM 15 S LIG 1 -6.604 -2.649 0.184 0.00 0.00 -0.027 S ATOM 16 O LIG 1 -6.571 -3.105 1.561 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -7.870 -2.502 -0.509 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -5.610 -3.768 -0.768 0.00 0.00 +0.185 C ATOM 19 C LIG 1 -4.144 -3.590 -0.448 0.00 0.00 +0.132 C ATOM 20 O LIG 1 -1.541 -3.004 -0.044 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 21 C LIG 1 -4.941 -1.158 -2.227 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -5.240 -1.216 -3.346 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.591 2.496 1.480 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -2.083 3.709 1.004 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -2.789 4.894 1.221 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.009 4.870 1.895 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.535 3.659 2.344 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.835 2.471 2.128 0.00 0.00 +0.028 A ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 2.994 0.046 -0.994 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.784 0.230 -0.386 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.150 -0.477 -2.254 0.00 0.00 +0.245 C ATOM 32 O LIG 1 2.199 -0.751 -2.978 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.544 -0.735 -2.708 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.637 0.000 -2.230 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.939 -0.278 -2.686 0.00 0.00 +0.056 A ATOM 36 C LIG 1 7.124 -1.288 -3.643 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.036 -2.011 -4.131 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.750 -1.733 -3.668 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.112 0.530 -2.188 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.960 0.942 -0.898 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.310 1.659 -2.921 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.289 -0.154 -2.222 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 1.313 -1.815 0.956 0.00 0.00 -0.001 C ATOM 44 C LIG 1 2.616 -1.698 1.714 0.00 0.00 +0.004 C ATOM 45 C LIG 1 2.471 -2.728 0.630 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.229 4.046 2.197 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.670 2.659 2.489 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8