REMARK Name = BDB038371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 0.659 0.285 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.481 -0.242 0.593 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.840 0.160 0.455 0.00 0.00 +0.131 A ATOM 4 N LIG 1 1.161 1.406 0.028 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 0.161 2.239 -0.312 0.00 0.00 +0.140 A ATOM 6 C LIG 1 -1.176 1.936 -0.161 0.00 0.00 +0.055 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.916 -0.696 0.758 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.859 -1.968 1.311 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.915 -2.628 1.704 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.245 -2.448 1.393 0.00 0.00 +0.042 A ATOM 11 C LIG 1 3.714 -3.661 1.863 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.092 -3.872 1.836 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.960 -2.876 1.348 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.469 -1.644 0.874 0.00 0.00 +0.060 A ATOM 15 C LIG 1 4.090 -1.454 0.906 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.277 -0.272 0.479 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 6.388 -0.574 0.351 0.00 0.00 +0.418 C ATOM 18 F LIG 1 6.258 0.596 1.037 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.707 -0.903 0.418 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.141 -0.270 -0.952 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -3.692 -0.556 -0.376 0.00 0.00 +0.064 A ATOM 22 C LIG 1 -2.900 0.259 0.418 0.00 0.00 +0.079 A ATOM 23 N LIG 1 -3.718 0.651 1.454 0.00 0.00 -0.266 N ATOM 24 C LIG 1 -3.360 1.472 2.588 0.00 0.00 +0.173 C ATOM 25 N LIG 1 -4.980 0.190 1.352 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -4.953 -0.554 0.245 0.00 0.00 +0.146 A BRANCH 21 29 ATOM 27 C LIG 1 -5.329 -2.481 -2.404 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -3.950 -2.095 -2.508 0.00 0.00 -0.316 N ATOM 29 C LIG 1 -3.224 -1.284 -1.675 0.00 0.00 +0.167 A ATOM 30 N LIG 1 -1.997 -1.202 -2.153 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -1.917 -1.963 -3.294 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -3.098 -2.491 -3.495 0.00 0.00 +0.225 A ENDBRANCH 21 29 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 N LIG 1 0.671 3.522 -0.606 0.00 0.00 -0.204 N ATOM 34 H LIG 1 1.684 3.482 -0.720 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 -0.031 4.483 -1.777 0.00 0.00 +0.041 S ATOM 36 O LIG 1 -1.021 3.749 -2.531 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 1.060 5.173 -2.433 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 -0.870 5.682 -0.767 0.00 0.00 +0.218 C ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 6