REMARK Name = BDB037468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.036 2.646 0.760 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.892 1.712 0.264 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.599 0.393 -0.028 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.849 -0.247 -0.276 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.847 0.625 -0.041 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.799 -0.131 -0.019 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.776 1.059 -0.154 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.255 1.845 0.029 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.384 2.223 0.791 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.239 2.769 1.498 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.065 -1.672 -0.637 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.342 -2.135 -0.992 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.513 -3.593 -1.115 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -4.934 -4.007 -0.715 0.00 0.00 +0.038 C ATOM 15 C LIG 1 -6.027 -3.295 -1.514 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.569 -1.968 -2.111 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -4.502 -1.282 -1.265 0.00 0.00 +0.109 C ATOM 18 O LIG 1 -1.119 -2.462 -0.621 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.169 -4.085 -2.472 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.939 -4.474 -3.542 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.980 -0.952 1.257 0.00 0.00 -0.037 A ATOM 22 C LIG 1 1.531 -2.244 1.139 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.759 -3.038 2.264 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.444 -2.546 3.522 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.661 -3.305 4.604 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.906 -1.275 3.674 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.677 -0.479 2.548 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -3.032 2.998 -0.265 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.443 4.133 -0.833 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.228 5.248 -1.139 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.600 5.226 -0.897 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.197 4.084 -0.364 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.419 2.966 -0.058 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.180 0.716 0.075 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.572 1.012 0.962 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.881 -0.090 -0.785 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.381 -0.576 -1.793 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.292 -0.394 -0.420 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.863 -1.577 -0.910 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.189 -1.917 -0.598 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.944 -1.040 0.195 0.00 0.00 +0.012 A ATOM 42 C LIG 1 7.386 0.147 0.672 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.063 0.473 0.364 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.810 -3.179 -1.144 0.00 0.00 +0.417 C ATOM 45 F LIG 1 6.898 -4.145 -1.445 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.514 -2.955 -2.287 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.685 -3.756 -0.274 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.256 5.098 1.243 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.330 3.752 1.656 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8