REMARK Name = BDB001218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.571 1.063 2.247 0.00 0.00 +0.253 C ATOM 2 N LIG 1 -0.325 1.996 1.760 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.117 2.428 0.872 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.253 0.264 3.125 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.289 3.590 1.085 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.624 2.141 1.101 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.880 1.095 1.622 0.00 0.00 +0.097 A ATOM 8 S LIG 1 2.775 -0.362 1.483 0.00 0.00 -0.062 S ATOM 9 C LIG 1 4.048 0.471 0.683 0.00 0.00 +0.109 A ATOM 10 N LIG 1 3.842 1.768 0.552 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 5.268 -0.215 0.205 0.00 0.00 +0.007 A ATOM 12 C LIG 1 5.449 -1.607 0.245 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.630 -2.205 -0.228 0.00 0.00 +0.046 A ATOM 14 C LIG 1 7.656 -1.422 -0.752 0.00 0.00 +0.130 A ATOM 15 C LIG 1 7.489 -0.037 -0.798 0.00 0.00 +0.046 A ATOM 16 C LIG 1 6.313 0.557 -0.328 0.00 0.00 +0.014 A BRANCH 14 17 ATOM 17 O LIG 1 8.851 -1.864 -1.242 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 9.087 -3.262 -1.249 0.00 0.00 +0.575 C ATOM 19 F LIG 1 9.064 -3.768 0.003 0.00 0.00 -0.133 F ATOM 20 F LIG 1 8.178 -3.905 -2.012 0.00 0.00 -0.133 F ATOM 21 F LIG 1 10.312 -3.492 -1.771 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -1.707 2.006 2.178 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 -2.578 1.312 1.164 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -3.190 2.035 0.130 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.975 1.379 -0.821 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -4.177 0.002 -0.731 0.00 0.00 +0.122 A ATOM 27 C LIG 1 -3.532 -0.734 0.258 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -2.743 -0.081 1.208 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 -4.919 -0.616 -1.698 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.291 -0.895 -1.351 0.00 0.00 +0.200 C ATOM 31 C LIG 1 -7.051 0.368 -0.904 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -6.922 -1.385 -2.668 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 -6.469 -2.063 -0.356 0.00 0.00 +0.348 C ATOM 34 O LIG 1 -5.711 -3.006 -0.186 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.635 -2.031 0.327 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -7.599 -2.838 0.885 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 10