REMARK Name = BDB045656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 -0.353 -0.046 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -0.689 0.485 0.666 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.074 0.417 0.474 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.638 -0.490 -0.433 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.774 -1.331 -1.145 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -0.387 -1.262 -0.953 0.00 0.00 +0.009 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.096 -0.517 -0.597 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -4.776 -1.341 -1.464 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -4.355 -2.018 -2.082 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -6.122 -1.097 -1.351 0.00 0.00 +0.070 A ATOM 11 C LIG 1 -6.214 -0.083 -0.400 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -7.490 0.404 -0.054 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -8.625 -0.147 -0.674 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -8.480 -1.159 -1.617 0.00 0.00 +0.126 A ATOM 15 F LIG 1 -9.576 -1.666 -2.196 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.231 -1.662 -1.984 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -4.958 0.238 0.059 0.00 0.00 -0.227 NA BRANCH 12 18 ATOM 18 C LIG 1 -7.636 1.494 0.929 0.00 0.00 +0.244 C ATOM 19 O LIG 1 -6.921 2.484 0.936 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -8.646 1.346 1.843 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -9.068 0.447 2.026 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -8.655 2.027 2.592 0.00 0.00 +0.145 HD ENDBRANCH 12 18 ENDBRANCH 4 7 BRANCH 1 27 ATOM 23 C LIG 1 3.709 1.017 0.199 0.00 0.00 +0.142 A ATOM 24 C LIG 1 4.439 -0.149 0.509 0.00 0.00 +0.076 A ATOM 25 C LIG 1 3.768 -1.364 0.637 0.00 0.00 +0.027 A ATOM 26 C LIG 1 2.383 -1.426 0.457 0.00 0.00 +0.010 A ATOM 27 C LIG 1 1.637 -0.280 0.146 0.00 0.00 -0.014 A ATOM 28 C LIG 1 2.322 0.942 0.020 0.00 0.00 +0.056 A BRANCH 24 29 ATOM 29 N LIG 1 5.832 -0.007 0.674 0.00 0.00 -0.282 N ATOM 30 H LIG 1 6.167 0.943 0.553 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 6.759 -0.977 0.966 0.00 0.00 +0.220 C ATOM 32 O LIG 1 6.569 -2.167 1.162 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 8.145 -0.438 1.069 0.00 0.00 +0.075 C ATOM 34 C LIG 1 9.245 -1.044 0.228 0.00 0.00 +0.013 C ATOM 35 C LIG 1 8.769 0.348 -0.062 0.00 0.00 +0.013 C ENDBRANCH 31 33 ENDBRANCH 24 29 BRANCH 23 37 ATOM 36 C LIG 1 3.753 3.372 -0.197 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.456 2.169 0.091 0.00 0.00 -0.493 OA ENDBRANCH 23 37 ENDBRANCH 1 27 TORSDOF 6