REMARK Name = BDB041588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.002 2.800 -0.346 0.00 0.00 +0.099 A ATOM 2 N LIG 1 -2.664 2.658 -0.256 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -2.160 1.422 -0.066 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.986 0.305 0.016 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.385 0.430 -0.084 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -4.884 1.727 -0.255 0.00 0.00 +0.039 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.762 1.324 0.055 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.007 0.191 0.328 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.347 -0.959 0.539 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.398 0.624 0.355 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.534 -0.132 0.575 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.774 0.523 0.559 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.826 1.917 0.317 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.659 2.674 0.091 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.444 1.994 0.116 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.057 2.516 -0.084 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.713 4.156 -0.167 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.025 4.865 0.770 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.163 4.491 -1.366 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.974 4.665 -0.174 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.049 -0.266 0.789 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.327 -1.236 -0.281 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.390 -2.180 0.105 0.00 0.00 +0.088 C ATOM 24 C LIG 1 7.755 -1.867 -0.524 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.830 -2.829 -0.023 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.664 -1.902 -2.057 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.285 -1.484 -2.567 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.572 -0.572 -1.572 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 S LIG 1 -4.678 4.438 -0.577 0.00 0.00 -0.106 S BRANCH 29 31 ATOM 30 C LIG 1 -2.559 5.810 0.574 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -3.168 5.443 -0.769 0.00 0.00 +0.072 C ENDBRANCH 29 31 ENDBRANCH 1 29 BRANCH 5 32 ATOM 32 C LIG 1 -5.300 -0.826 0.033 0.00 0.00 +0.039 C BRANCH 32 33 ATOM 33 C LIG 1 -4.793 -1.975 -0.890 0.00 0.00 +0.123 C ATOM 34 CL LIG 1 -4.691 -1.514 -2.616 0.00 0.00 -0.124 Cl ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -5.187 -1.268 1.533 0.00 0.00 +0.091 C BRANCH 35 36 ATOM 36 C LIG 1 -5.987 -2.464 1.918 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.491 -3.707 2.215 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.116 -4.127 2.249 0.00 0.00 +0.151 C ATOM 39 C LIG 1 -6.572 -4.487 2.490 0.00 0.00 +0.224 A ATOM 40 N LIG 1 -7.667 -3.771 2.388 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -7.299 -2.495 2.049 0.00 0.00 -0.135 NA ENDBRANCH 35 36 ENDBRANCH 32 35 BRANCH 32 42 ATOM 42 C LIG 1 -6.786 -0.508 -0.334 0.00 0.00 +0.169 C BRANCH 42 43 ATOM 43 O LIG 1 -7.589 -1.666 -0.535 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 -7.856 -2.011 0.346 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 5 32 TORSDOF 12