REMARK Name = BDB043496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.248 -0.696 -1.810 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.007 -1.133 -1.894 0.00 0.00 -0.304 N ATOM 3 H LIG 1 1.485 0.111 -2.178 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.662 0.482 -2.081 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.330 -1.593 -1.982 0.00 0.00 +0.150 C BRANCH 5 6 ATOM 6 C LIG 1 3.251 -1.138 -0.950 0.00 0.00 +0.231 C ATOM 7 O LIG 1 2.922 -0.233 -0.179 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.610 -1.712 -0.743 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.431 -3.061 -0.367 0.00 0.00 -0.187 F ATOM 10 F LIG 1 5.402 -1.754 -1.846 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 5.299 -1.063 0.412 0.00 0.00 +0.290 C ATOM 12 N LIG 1 5.560 0.320 0.340 0.00 0.00 -0.309 N ATOM 13 H LIG 1 5.242 0.843 -0.507 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.642 -1.738 1.424 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 6.256 1.083 1.381 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 7.657 0.584 1.541 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 8.468 1.252 2.512 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 7.890 1.423 3.770 0.00 0.00 +0.112 C ATOM 19 C LIG 1 8.581 0.791 4.953 0.00 0.00 +0.175 C ATOM 20 O LIG 1 9.919 0.569 4.803 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 10.114 -0.181 3.650 0.00 0.00 +0.175 C ATOM 22 C LIG 1 9.795 0.702 2.490 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.827 -1.497 -3.417 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 2.785 -0.146 -3.997 0.00 0.00 -0.045 A ATOM 25 C LIG 1 1.681 0.261 -4.765 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.557 1.472 -5.353 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.553 2.402 -5.222 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.657 2.059 -4.483 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.768 0.801 -3.879 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.395 -1.590 -1.356 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 -2.610 -0.828 -1.313 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.042 -0.530 -2.204 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.249 -0.476 -0.076 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.727 -0.842 0.979 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.502 0.306 -0.039 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -5.030 0.552 1.253 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.849 1.416 1.723 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -6.516 -0.232 1.556 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -7.492 0.811 2.068 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -7.108 -0.818 0.304 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.263 -1.430 2.740 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -7.207 -2.488 2.783 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -8.445 -2.154 3.575 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.210 -0.966 4.269 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -6.997 -1.008 4.960 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -5.822 -0.898 3.985 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -4.401 1.583 -0.811 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -5.625 2.405 -0.791 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -6.660 2.228 -1.685 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.770 3.022 -1.609 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.934 4.022 -0.670 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.901 4.205 0.227 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.774 3.410 0.160 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -1.580 -2.774 -2.234 0.00 0.00 +0.058 C BRANCH 54 56 ATOM 55 C LIG 1 -1.169 -2.828 -4.626 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -1.945 -2.448 -3.634 0.00 0.00 -0.032 C ENDBRANCH 54 56 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19