REMARK Name = BDB041616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.493 -0.307 -0.798 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.901 0.258 -1.064 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.081 -0.654 -0.625 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.192 -0.146 -0.413 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.909 -2.052 -0.662 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.612 -2.548 -0.846 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.148 -3.866 -0.854 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.950 -3.931 -1.506 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.494 -2.679 -1.451 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.485 -1.774 -1.030 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.641 1.629 -1.851 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.639 1.019 -1.080 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.422 0.319 -1.683 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.460 0.245 -3.087 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.539 0.837 -3.860 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.586 1.522 -3.245 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.785 2.344 -1.184 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.941 1.845 -0.146 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.823 1.414 -0.812 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.832 0.504 -1.254 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.114 3.002 0.218 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.666 -0.457 0.337 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.005 0.809 0.029 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.408 1.355 -0.138 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.489 0.361 0.033 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 9.808 0.986 -0.225 0.00 0.00 +0.086 C ATOM 27 C LIG 1 9.976 1.242 1.279 0.00 0.00 +0.031 C ATOM 28 C LIG 1 8.852 0.214 1.464 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -2.600 -5.013 -0.146 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.221 -6.288 -0.590 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -2.625 -7.423 0.116 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.383 -7.290 1.278 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.728 -6.023 1.746 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.332 -4.883 1.042 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -3.128 1.630 -0.579 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.862 2.132 -1.062 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.969 1.956 0.752 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -2.503 1.192 1.588 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.449 3.304 1.161 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -3.872 3.489 2.484 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -4.336 4.741 2.919 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -4.346 5.811 2.011 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.911 5.633 0.696 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -3.461 4.383 0.270 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -4.778 4.933 4.349 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -5.591 6.013 4.519 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.471 3.868 4.838 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.728 5.120 5.195 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -5.137 -2.845 -0.779 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.699 -2.805 -2.196 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11