REMARK Name = BDB003342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.930 -0.473 -0.669 0.00 0.00 -0.006 A ATOM 2 C LIG 1 1.056 0.123 0.250 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.327 -0.138 0.141 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.873 -0.963 -0.860 0.00 0.00 +0.039 A ATOM 5 N LIG 1 -2.271 -1.216 -0.915 0.00 0.00 -0.283 N ATOM 6 C LIG 1 -2.738 -1.830 -2.172 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -1.857 -3.012 -2.546 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -0.452 -2.513 -2.828 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.029 -1.587 -1.741 0.00 0.00 -0.025 A ATOM 10 C LIG 1 1.408 -1.326 -1.652 0.00 0.00 +0.014 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.292 -0.360 -0.385 0.00 0.00 +0.153 A ATOM 12 C LIG 1 -4.459 -0.942 0.183 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -5.428 -0.042 0.676 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.603 -0.555 1.245 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -6.797 -1.926 1.326 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -5.805 -2.745 0.832 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -5.223 1.339 0.601 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -4.047 1.799 0.037 0.00 0.00 +0.128 A ATOM 19 N LIG 1 -4.666 -2.285 0.273 0.00 0.00 -0.252 NA ATOM 20 N LIG 1 -3.088 0.985 -0.448 0.00 0.00 -0.225 NA BRANCH 18 21 ATOM 21 C LIG 1 -3.781 3.269 -0.059 0.00 0.00 +0.262 C ATOM 22 N LIG 1 -4.104 4.011 1.068 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -4.237 3.522 1.944 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.759 5.410 1.131 0.00 0.00 +0.128 C ATOM 25 O LIG 1 -3.299 3.761 -1.073 0.00 0.00 -0.269 OA ENDBRANCH 18 21 ENDBRANCH 5 11 BRANCH 1 29 ATOM 26 N LIG 1 5.517 -0.620 -0.505 0.00 0.00 -0.262 N ATOM 27 N LIG 1 5.436 0.713 -0.720 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 4.120 0.935 -0.801 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.361 -0.245 -0.647 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.301 -1.238 -0.469 0.00 0.00 +0.117 A BRANCH 26 31 ATOM 31 C LIG 1 6.817 -1.240 -0.345 0.00 0.00 +0.239 C BRANCH 31 35 ATOM 32 C LIG 1 7.967 0.787 2.649 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.541 0.375 1.338 0.00 0.00 -0.317 N ATOM 34 H LIG 1 6.962 1.022 0.797 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.406 -0.962 1.020 0.00 0.00 +0.234 C ATOM 36 O LIG 1 7.790 -1.870 1.756 0.00 0.00 -0.274 OA ENDBRANCH 31 35 ENDBRANCH 26 31 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 1.533 1.031 1.353 0.00 0.00 +0.372 C ATOM 38 F LIG 1 2.525 0.487 2.114 0.00 0.00 -0.204 F ATOM 39 F LIG 1 2.016 2.220 0.894 0.00 0.00 -0.204 F ENDBRANCH 2 37 TORSDOF 6