REMARK Name = BDB041848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.281 -0.058 0.034 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.442 -0.372 0.999 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.501 0.745 1.232 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.575 0.417 1.775 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.264 2.071 0.843 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.166 2.308 0.015 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.703 3.501 -0.544 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.970 3.233 -1.662 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.634 1.950 -1.524 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.317 1.337 -0.462 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.244 -1.322 0.879 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.008 -1.156 0.268 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.914 -0.178 0.713 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.535 0.635 1.798 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.716 0.492 2.397 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.602 -0.479 1.938 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.203 -2.378 0.395 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.431 -1.461 -0.100 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.170 -1.812 -0.516 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.819 -1.437 -1.381 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.839 -1.647 1.041 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.101 -0.955 -2.439 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.251 -0.729 -1.120 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.207 0.296 -0.566 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.557 -0.213 -0.316 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 8.345 -0.503 -1.528 0.00 0.00 +0.116 C ATOM 27 C LIG 1 9.857 -0.575 -1.210 0.00 0.00 +0.135 C ATOM 28 O LIG 1 10.093 -1.064 0.171 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 9.818 0.335 0.586 0.00 0.00 +0.135 C ATOM 30 C LIG 1 10.436 0.784 -0.756 0.00 0.00 +0.065 C ATOM 31 C LIG 1 8.302 0.613 0.654 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.737 4.831 -0.042 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.874 5.078 1.330 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.864 6.391 1.808 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.702 7.457 0.924 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.535 7.215 -0.437 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.539 5.905 -0.921 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -4.266 -1.530 0.574 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -5.242 -1.463 0.856 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.752 -2.794 0.411 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.554 -3.046 0.433 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.740 -3.892 0.218 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -4.362 -5.197 0.565 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.251 -6.270 0.402 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -6.522 -6.019 -0.138 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -6.898 -4.723 -0.497 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -6.010 -3.661 -0.323 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.826 -7.673 0.763 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.039 -7.720 1.874 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.877 -8.504 1.019 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.113 -8.269 -0.231 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.412 2.985 0.950 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.392 2.816 -0.207 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11