REMARK Name = BDB043494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 0.042 -0.014 0.00 0.00 +0.261 C ATOM 2 N LIG 1 1.185 0.502 -0.311 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.282 0.968 -1.207 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.424 -0.369 1.093 0.00 0.00 -0.271 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.284 0.605 0.642 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 2.909 -0.776 0.901 0.00 0.00 +0.231 C ATOM 7 O LIG 1 2.241 -1.806 1.045 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.429 -0.809 0.891 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.920 -1.787 1.721 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.955 0.355 1.391 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 4.899 -1.035 -0.557 0.00 0.00 +0.290 C ATOM 12 N LIG 1 5.537 -2.241 -0.780 0.00 0.00 -0.309 N ATOM 13 H LIG 1 5.843 -2.775 0.029 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.696 -0.213 -1.452 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 6.154 -2.583 -2.047 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 7.639 -2.185 -2.114 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 8.402 -2.813 -1.013 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 9.587 -3.534 -1.531 0.00 0.00 +0.112 C ATOM 19 C LIG 1 10.434 -4.128 -0.394 0.00 0.00 +0.175 C ATOM 20 O LIG 1 10.865 -3.105 0.511 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 9.728 -2.431 1.069 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.865 -1.799 -0.035 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 1.943 1.310 1.966 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 1.238 2.681 1.826 0.00 0.00 -0.009 C ATOM 25 C LIG 1 2.038 3.713 1.016 0.00 0.00 +0.003 C ATOM 26 C LIG 1 3.269 4.224 1.760 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.897 4.794 3.126 0.00 0.00 +0.000 C ATOM 28 C LIG 1 2.105 3.797 3.966 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.889 3.261 3.209 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.045 0.060 -1.242 0.00 0.00 +0.293 C BRANCH 30 31 ATOM 31 N LIG 1 -2.422 0.048 -0.811 0.00 0.00 -0.281 N ATOM 32 H LIG 1 -2.559 0.113 0.203 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -3.395 -0.572 -1.552 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.131 -1.105 -2.631 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.825 -0.574 -0.954 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -5.165 0.744 -0.324 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.717 1.522 -0.814 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -4.885 0.915 1.313 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -5.227 2.268 1.670 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -3.572 0.373 1.570 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.017 -0.136 1.958 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -5.752 -0.502 3.388 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -6.737 -1.591 3.829 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.101 -1.168 3.664 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -8.352 -0.841 2.284 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -7.440 0.299 1.822 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.812 -0.844 -2.114 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -7.241 -1.131 -1.718 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -7.616 -2.419 -1.310 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.950 -2.707 -1.013 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -9.918 -1.708 -1.109 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -9.556 -0.422 -1.507 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -8.225 -0.135 -1.816 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 O LIG 1 -0.838 1.277 -1.964 0.00 0.00 -0.350 OA BRANCH 54 55 ATOM 55 C LIG 1 -0.754 1.075 -3.372 0.00 0.00 +0.162 C BRANCH 55 57 ATOM 56 C LIG 1 -0.385 2.326 -5.532 0.00 0.00 +0.006 C ATOM 57 C LIG 1 -0.511 2.432 -4.023 0.00 0.00 +0.025 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 20