REMARK Name = BDB062005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.134 -3.634 1.095 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.077 -3.638 -0.112 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.417 -2.948 0.165 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.288 -1.438 0.375 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.662 -0.786 0.555 0.00 0.00 +0.001 C BRANCH 5 6 ATOM 6 C LIG 1 -3.538 0.733 0.709 0.00 0.00 +0.015 C BRANCH 6 7 ATOM 7 C LIG 1 -4.883 1.431 0.936 0.00 0.00 +0.081 C BRANCH 7 8 ATOM 8 N LIG 1 -5.781 1.233 -0.198 0.00 0.00 -0.308 NA ATOM 9 H LIG 1 -5.341 1.561 -1.062 0.00 0.00 +0.122 HD BRANCH 8 10 ATOM 10 C LIG 1 -7.044 1.964 -0.023 0.00 0.00 +0.177 C BRANCH 10 13 ATOM 11 N LIG 1 -9.184 1.564 -1.126 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -9.496 1.459 -0.160 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -7.854 1.886 -1.329 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -7.329 2.122 -2.415 0.00 0.00 -0.274 OA BRANCH 11 23 ATOM 15 N LIG 1 -13.395 0.837 -0.500 0.00 0.00 -0.222 N ATOM 16 C LIG 1 -12.055 1.063 -0.355 0.00 0.00 +0.256 C ATOM 17 O LIG 1 -11.395 1.191 0.661 0.00 0.00 -0.269 OA ATOM 18 C LIG 1 -11.481 1.119 -1.699 0.00 0.00 +0.071 A ATOM 19 C LIG 1 -12.511 0.886 -2.593 0.00 0.00 +0.051 A ATOM 20 C LIG 1 -12.307 0.878 -3.957 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -11.005 1.118 -4.402 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -9.951 1.355 -3.488 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -10.177 1.357 -2.106 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -13.732 0.677 -1.818 0.00 0.00 +0.255 C ATOM 25 O LIG 1 -14.818 0.421 -2.300 0.00 0.00 -0.270 OA BRANCH 15 32 ATOM 26 O LIG 1 -15.327 -0.392 4.473 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 -15.073 -0.092 3.311 0.00 0.00 +0.219 C ATOM 28 N LIG 1 -14.587 -1.028 2.430 0.00 0.00 -0.255 N ATOM 29 H LIG 1 -14.404 -1.943 2.823 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 -14.062 -0.802 1.177 0.00 0.00 +0.240 C ATOM 31 O LIG 1 -13.466 -1.698 0.581 0.00 0.00 -0.273 OA ATOM 32 C LIG 1 -14.325 0.588 0.590 0.00 0.00 +0.171 C ATOM 33 C LIG 1 -14.287 1.643 1.692 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -15.315 1.293 2.758 0.00 0.00 +0.098 C ENDBRANCH 15 32 ENDBRANCH 11 23 ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.092 -4.533 0.901 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 2.018 -4.142 -0.254 0.00 0.00 +0.009 C BRANCH 36 37 ATOM 37 C LIG 1 2.705 -2.791 -0.047 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C LIG 1 3.629 -2.430 -1.203 0.00 0.00 +0.216 C ATOM 39 N LIG 1 4.434 -1.311 -1.027 0.00 0.00 -0.298 N ATOM 40 C LIG 1 5.311 -0.883 -2.120 0.00 0.00 +0.126 C ATOM 41 C LIG 1 6.684 -0.421 -1.616 0.00 0.00 +0.127 C ATOM 42 N LIG 1 6.605 0.570 -0.531 0.00 0.00 -0.294 N ATOM 43 C LIG 1 7.711 1.189 0.043 0.00 0.00 +0.249 C ATOM 44 O LIG 1 7.665 1.853 1.076 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 5.284 0.783 0.065 0.00 0.00 +0.127 C ATOM 46 C LIG 1 4.500 -0.527 0.215 0.00 0.00 +0.126 C ATOM 47 O LIG 1 3.639 -3.082 -2.247 0.00 0.00 -0.276 OA BRANCH 43 48 ATOM 48 C LIG 1 9.032 1.011 -0.581 0.00 0.00 +0.072 A ATOM 49 C LIG 1 9.313 1.589 -1.815 0.00 0.00 +0.135 A ATOM 50 F LIG 1 8.380 2.291 -2.475 0.00 0.00 -0.205 F ATOM 51 C LIG 1 10.569 1.435 -2.390 0.00 0.00 +0.039 A ATOM 52 C LIG 1 11.558 0.717 -1.712 0.00 0.00 +0.007 A ATOM 53 C LIG 1 11.306 0.168 -0.443 0.00 0.00 -0.041 A ATOM 54 C LIG 1 10.027 0.313 0.116 0.00 0.00 +0.020 A BRANCH 53 55 ATOM 55 C LIG 1 12.375 -0.610 0.293 0.00 0.00 +0.093 C BRANCH 55 56 ATOM 56 C LIG 1 13.716 0.110 0.354 0.00 0.00 +0.074 A ATOM 57 C LIG 1 13.938 1.192 1.349 0.00 0.00 +0.011 A ATOM 58 C LIG 1 15.188 1.808 1.348 0.00 0.00 +0.050 A ATOM 59 C LIG 1 15.481 2.833 2.257 0.00 0.00 +0.014 A ATOM 60 C LIG 1 14.513 3.243 3.173 0.00 0.00 +0.001 A ATOM 61 C LIG 1 13.259 2.634 3.177 0.00 0.00 +0.001 A ATOM 62 C LIG 1 16.204 1.374 0.375 0.00 0.00 +0.272 A ATOM 63 O LIG 1 17.313 1.894 0.331 0.00 0.00 -0.266 OA ATOM 64 N LIG 1 15.833 0.360 -0.473 0.00 0.00 -0.242 N ATOM 65 H LIG 1 16.522 0.049 -1.151 0.00 0.00 +0.192 HD ATOM 66 C LIG 1 12.968 1.610 2.268 0.00 0.00 +0.010 A ATOM 67 N LIG 1 14.626 -0.266 -0.498 0.00 0.00 -0.175 NA ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 18