REMARK Name = BDB002246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.107 0.543 1.356 0.00 0.00 +0.077 A ATOM 2 N LIG 1 -1.496 1.446 0.562 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.627 2.268 1.174 0.00 0.00 +0.271 A ATOM 4 N LIG 1 -0.285 2.279 2.473 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -0.915 1.363 3.248 0.00 0.00 +0.149 A ATOM 6 C LIG 1 -1.845 0.475 2.717 0.00 0.00 +0.060 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.918 -2.044 -0.643 0.00 0.00 +0.162 A ATOM 8 C LIG 1 -4.806 -0.693 -1.018 0.00 0.00 +0.162 A ATOM 9 C LIG 1 -3.885 0.134 -0.358 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -3.066 -0.351 0.680 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.192 -1.704 1.030 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -4.107 -2.541 0.379 0.00 0.00 +0.050 A BRANCH 7 14 ATOM 13 C LIG 1 -5.976 -4.160 -0.990 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.841 -2.788 -1.333 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -5.635 -0.277 -2.031 0.00 0.00 -0.491 OA ATOM 16 C LIG 1 -5.539 1.076 -2.453 0.00 0.00 +0.277 C ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 5 17 ATOM 17 C LIG 1 -0.632 1.317 4.744 0.00 0.00 +0.434 C ATOM 18 F LIG 1 -1.627 1.892 5.476 0.00 0.00 -0.164 F ATOM 19 F LIG 1 0.521 1.938 5.113 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -0.529 0.037 5.208 0.00 0.00 -0.164 F ENDBRANCH 5 17 BRANCH 3 21 ATOM 21 S LIG 1 0.221 3.424 0.107 0.00 0.00 +0.032 S ATOM 22 O LIG 1 1.512 3.752 0.690 0.00 0.00 -0.166 OA ATOM 23 O LIG 1 -0.718 4.484 -0.224 0.00 0.00 -0.166 OA BRANCH 21 24 ATOM 24 C LIG 1 0.538 2.505 -1.385 0.00 0.00 +0.176 C BRANCH 24 25 ATOM 25 C LIG 1 1.373 1.238 -1.214 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 2.861 1.500 -0.970 0.00 0.00 +0.098 C BRANCH 26 27 ATOM 27 C LIG 1 3.680 0.217 -0.989 0.00 0.00 +0.217 C ATOM 28 N LIG 1 5.027 0.471 -0.813 0.00 0.00 -0.283 N ATOM 29 H LIG 1 5.306 1.439 -0.675 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 3.162 -0.883 -1.135 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 6.089 -0.468 -0.781 0.00 0.00 +0.071 A ATOM 32 C LIG 1 7.403 -0.025 -0.579 0.00 0.00 +0.150 A ATOM 33 CL LIG 1 7.768 1.648 -0.367 0.00 0.00 -0.060 Cl ATOM 34 N LIG 1 8.499 -0.817 -0.531 0.00 0.00 -0.242 NA ATOM 35 C LIG 1 8.283 -2.137 -0.693 0.00 0.00 +0.112 A ATOM 36 C LIG 1 7.029 -2.688 -0.900 0.00 0.00 +0.022 A ATOM 37 C LIG 1 5.920 -1.841 -0.945 0.00 0.00 +0.028 A ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 3 21 TORSDOF 10