REMARK Name = BDB048938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.333 0.226 0.643 0.00 0.00 +0.129 A ATOM 2 C LIG 1 1.169 -0.528 1.468 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.455 -0.889 1.038 0.00 0.00 -0.027 A ATOM 4 C LIG 1 2.887 -0.467 -0.228 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.058 0.307 -1.042 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.783 0.662 -0.604 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.899 0.567 1.156 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -3.659 -1.970 -2.068 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -3.388 -0.734 -1.261 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -4.272 0.354 -1.264 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -3.997 1.503 -0.520 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.859 1.556 0.283 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -1.983 0.472 0.314 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.254 -0.676 -0.437 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 -5.381 0.316 -2.063 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.615 0.043 -1.379 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -7.436 1.343 -1.354 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -7.366 -0.949 -2.288 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 -6.561 -0.609 0.030 0.00 0.00 +0.348 C ATOM 20 O LIG 1 -6.410 -1.797 0.277 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -6.667 0.268 1.051 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -6.539 -0.288 1.848 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 3.359 -1.706 1.925 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 3.726 -0.996 3.135 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.069 -1.030 3.903 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 4.592 0.062 3.250 0.00 0.00 +0.244 C ATOM 27 O LIG 1 4.581 0.774 4.250 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.533 0.362 2.154 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.500 -0.569 1.768 0.00 0.00 +0.013 A ATOM 30 C LIG 1 7.388 -0.255 0.737 0.00 0.00 +0.013 A ATOM 31 C LIG 1 7.321 0.993 0.091 0.00 0.00 +0.055 A ATOM 32 C LIG 1 6.362 1.929 0.513 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.474 1.617 1.545 0.00 0.00 +0.013 A BRANCH 31 34 ATOM 34 C LIG 1 8.299 1.334 -1.009 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.579 0.269 -1.811 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.495 1.765 -0.525 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.852 2.316 -1.841 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10