REMARK Name = BDB017756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.268 -0.549 2.549 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.590 -1.674 3.386 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.394 -2.139 3.944 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.331 -3.264 4.775 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.526 -3.933 5.035 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -2.741 -3.496 4.523 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -1.496 -5.046 5.787 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.599 -1.289 3.520 0.00 0.00 -0.351 N ATOM 9 H LIG 1 1.556 -1.342 3.838 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.785 -2.353 3.710 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.098 -0.323 2.681 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.896 0.750 2.172 0.00 0.00 +0.159 A ATOM 13 N LIG 1 2.069 0.668 1.456 0.00 0.00 -0.321 N ATOM 14 C LIG 1 2.479 1.954 1.163 0.00 0.00 +0.069 A ATOM 15 C LIG 1 1.502 2.764 1.734 0.00 0.00 +0.092 A ATOM 16 C LIG 1 1.600 4.157 1.623 0.00 0.00 +0.068 A ATOM 17 C LIG 1 2.694 4.683 0.935 0.00 0.00 +0.126 A ATOM 18 C LIG 1 3.663 3.863 0.353 0.00 0.00 +0.040 A ATOM 19 F LIG 1 2.813 6.014 0.833 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.563 2.470 0.451 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.544 2.008 2.348 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.785 -0.526 1.026 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 2.518 -0.849 -0.456 0.00 0.00 +0.099 C ATOM 24 N LIG 1 3.669 -0.859 -1.385 0.00 0.00 -0.292 N ATOM 25 C LIG 1 4.920 -1.268 -0.909 0.00 0.00 +0.237 C ATOM 26 O LIG 1 5.042 -2.069 0.017 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 3.235 -1.605 -2.571 0.00 0.00 +0.145 C ATOM 28 C LIG 1 1.898 -2.259 -2.210 0.00 0.00 +0.185 C ATOM 29 F LIG 1 1.853 -3.544 -2.627 0.00 0.00 -0.244 F ATOM 30 C LIG 1 1.870 -2.207 -0.696 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 6.129 -0.555 -1.553 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 6.996 -1.335 -2.535 0.00 0.00 +0.018 C ATOM 33 C LIG 1 7.060 -2.888 -2.494 0.00 0.00 +0.006 C ATOM 34 C LIG 1 7.253 -2.851 -4.025 0.00 0.00 +0.001 C ATOM 35 C LIG 1 6.531 -1.486 -4.009 0.00 0.00 +0.006 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 7.021 -0.276 -0.419 0.00 0.00 -0.302 N ATOM 37 H LIG 1 7.257 -1.061 0.171 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.229 0.996 0.069 0.00 0.00 +0.230 C ATOM 39 O LIG 1 6.841 2.002 -0.526 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 8.062 1.052 1.366 0.00 0.00 +0.137 C ATOM 41 C LIG 1 7.419 2.055 2.327 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 9.445 1.484 1.081 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 9.412 2.394 0.614 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 10.180 0.540 0.258 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 45 ATOM 45 C LIG 1 -2.241 0.242 1.708 0.00 0.00 +0.060 C BRANCH 45 48 ATOM 46 C LIG 1 -5.155 0.583 0.390 0.00 0.00 +0.236 C ATOM 47 N LIG 1 -3.939 0.182 -0.130 0.00 0.00 -0.294 N ATOM 48 C LIG 1 -3.006 -0.613 0.670 0.00 0.00 +0.083 C ATOM 49 C LIG 1 -2.107 -1.303 -0.373 0.00 0.00 +0.061 C ATOM 50 C LIG 1 -2.137 -0.372 -1.562 0.00 0.00 +0.185 C ATOM 51 F LIG 1 -1.232 0.623 -1.373 0.00 0.00 -0.244 F ATOM 52 C LIG 1 -3.550 0.192 -1.539 0.00 0.00 +0.145 C ATOM 53 O LIG 1 -5.447 0.372 1.575 0.00 0.00 -0.274 OA BRANCH 46 54 ATOM 54 C LIG 1 -6.156 1.282 -0.555 0.00 0.00 +0.162 C BRANCH 54 56 ATOM 55 C LIG 1 -7.708 -0.589 -0.981 0.00 0.00 +0.230 C ATOM 56 N LIG 1 -7.445 0.629 -0.380 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -8.021 0.885 0.410 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -6.918 -1.138 -1.747 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 -9.078 -1.190 -0.575 0.00 0.00 +0.137 C ATOM 60 C LIG 1 -9.303 -2.534 -1.270 0.00 0.00 +0.034 C BRANCH 59 62 ATOM 61 C LIG 1 -11.394 -0.466 -0.264 0.00 0.00 +0.101 C ATOM 62 N LIG 1 -10.120 -0.193 -0.902 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 -10.242 -0.169 -1.915 0.00 0.00 +0.122 HD ENDBRANCH 59 62 ENDBRANCH 55 59 ENDBRANCH 54 56 BRANCH 54 64 ATOM 64 C LIG 1 -6.360 2.756 -0.188 0.00 0.00 +0.018 C ATOM 65 C LIG 1 -5.331 3.739 -0.830 0.00 0.00 +0.006 C ATOM 66 C LIG 1 -6.354 3.962 -1.972 0.00 0.00 +0.001 C ATOM 67 C LIG 1 -7.449 3.572 -0.961 0.00 0.00 +0.006 C ENDBRANCH 54 64 ENDBRANCH 46 54 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 15