REMARK Name = BDB051540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.242 2.819 1.783 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.871 2.275 0.551 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -0.529 2.189 0.191 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.482 2.601 1.089 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.118 3.117 2.339 0.00 0.00 +0.080 A ATOM 6 N LIG 1 1.021 3.510 3.241 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 2.309 3.374 2.906 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.777 2.888 1.755 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.865 2.512 0.841 0.00 0.00 +0.134 A ATOM 10 C LIG 1 -1.232 3.226 2.660 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.983 3.541 3.248 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.584 2.913 2.036 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 2.307 2.021 -0.415 0.00 0.00 -0.299 N ATOM 14 H LIG 1 1.920 2.600 -1.154 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.567 1.480 -0.745 0.00 0.00 +0.035 A ATOM 16 C LIG 1 4.017 1.531 -2.069 0.00 0.00 +0.062 A ATOM 17 C LIG 1 5.220 0.923 -2.444 0.00 0.00 +0.135 A ATOM 18 F LIG 1 5.602 1.056 -3.723 0.00 0.00 -0.205 F ATOM 19 C LIG 1 6.002 0.215 -1.525 0.00 0.00 +0.042 A ATOM 20 C LIG 1 5.545 0.165 -0.199 0.00 0.00 +0.015 A ATOM 21 C LIG 1 4.343 0.777 0.181 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 7.259 -0.467 -1.867 0.00 0.00 +0.112 A ATOM 23 S LIG 1 7.530 -1.148 -3.426 0.00 0.00 -0.067 S ATOM 24 C LIG 1 9.066 -1.733 -2.922 0.00 0.00 +0.040 A ATOM 25 C LIG 1 9.264 -1.386 -1.586 0.00 0.00 +0.079 A ATOM 26 C LIG 1 10.463 -1.775 -0.955 0.00 0.00 +0.029 A ATOM 27 C LIG 1 11.427 -2.492 -1.672 0.00 0.00 +0.002 A ATOM 28 C LIG 1 11.208 -2.824 -3.005 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.025 -2.452 -3.652 0.00 0.00 +0.017 A ATOM 30 N LIG 1 8.229 -0.680 -0.998 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 31 ATOM 31 O LIG 1 -2.779 1.838 -0.379 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.422 0.629 0.060 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -3.853 -0.150 -1.179 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -4.238 -1.609 -0.907 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -5.539 -1.915 -0.326 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -6.684 -1.685 -1.217 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.059 -1.709 -0.491 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.120 -2.526 0.737 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -8.020 -3.951 0.415 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -7.036 -2.120 1.663 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -5.802 -1.423 1.022 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9