REMARK Name = BDB062020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.317 0.937 -0.632 0.00 0.00 +0.216 C ATOM 2 N LIG 1 2.522 0.693 -1.278 0.00 0.00 -0.298 N ATOM 3 C LIG 1 3.140 -0.624 -1.465 0.00 0.00 +0.126 C ATOM 4 C LIG 1 4.673 -0.559 -1.386 0.00 0.00 +0.127 C ATOM 5 N LIG 1 5.261 0.459 -2.266 0.00 0.00 -0.294 N ATOM 6 C LIG 1 6.629 0.652 -2.445 0.00 0.00 +0.249 C ATOM 7 O LIG 1 7.111 1.597 -3.065 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 4.330 1.425 -2.859 0.00 0.00 +0.127 C ATOM 9 C LIG 1 3.222 1.835 -1.881 0.00 0.00 +0.126 C ATOM 10 O LIG 1 0.845 2.072 -0.556 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 7.578 -0.267 -1.797 0.00 0.00 +0.072 A ATOM 12 C LIG 1 7.696 -1.591 -2.204 0.00 0.00 +0.135 A ATOM 13 F LIG 1 6.912 -2.088 -3.172 0.00 0.00 -0.205 F ATOM 14 C LIG 1 8.625 -2.430 -1.597 0.00 0.00 +0.039 A ATOM 15 C LIG 1 9.466 -1.930 -0.598 0.00 0.00 +0.007 A ATOM 16 C LIG 1 9.395 -0.581 -0.212 0.00 0.00 -0.041 A ATOM 17 C LIG 1 8.432 0.244 -0.811 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 10.312 -0.025 0.856 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 11.781 -0.358 0.633 0.00 0.00 +0.074 A ATOM 20 C LIG 1 12.569 0.384 -0.386 0.00 0.00 +0.011 A ATOM 21 C LIG 1 13.906 0.021 -0.542 0.00 0.00 +0.050 A ATOM 22 C LIG 1 14.718 0.667 -1.483 0.00 0.00 +0.014 A ATOM 23 C LIG 1 14.185 1.683 -2.274 0.00 0.00 +0.001 A ATOM 24 C LIG 1 12.849 2.052 -2.123 0.00 0.00 +0.001 A ATOM 25 C LIG 1 14.461 -1.054 0.295 0.00 0.00 +0.272 A ATOM 26 O LIG 1 15.633 -1.403 0.196 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 13.594 -1.637 1.186 0.00 0.00 -0.242 N ATOM 28 H LIG 1 13.962 -2.378 1.774 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 12.040 1.407 -1.182 0.00 0.00 +0.010 A ATOM 30 N LIG 1 12.286 -1.311 1.363 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 0.603 -0.268 -0.035 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 -0.707 0.077 0.681 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 -0.465 0.735 2.042 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -1.726 0.888 2.900 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -2.558 2.147 2.632 0.00 0.00 +0.001 C BRANCH 35 36 ATOM 36 C LIG 1 -3.410 2.169 1.358 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 -4.359 0.977 1.171 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -5.196 0.676 2.332 0.00 0.00 -0.315 NA ATOM 39 H LIG 1 -5.608 -0.248 2.231 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -6.231 1.678 2.610 0.00 0.00 +0.096 C BRANCH 40 48 ATOM 41 C LIG 1 -7.467 -2.871 -1.210 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -8.760 -2.045 -1.296 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -9.036 -1.170 -0.065 0.00 0.00 -0.064 C ATOM 44 C LIG 1 -10.505 -0.862 0.253 0.00 0.00 -0.007 C ATOM 45 C LIG 1 -10.605 0.572 0.823 0.00 0.00 +0.056 C ATOM 46 C LIG 1 -9.710 0.776 2.045 0.00 0.00 +0.185 C ATOM 47 C LIG 1 -8.268 0.319 1.844 0.00 0.00 +0.067 C ATOM 48 C LIG 1 -7.473 1.618 1.709 0.00 0.00 +0.122 C ATOM 49 C LIG 1 -8.438 2.678 2.158 0.00 0.00 +0.312 C ATOM 50 O LIG 1 -8.166 3.858 2.317 0.00 0.00 -0.250 OA ATOM 51 O LIG 1 -9.677 2.166 2.368 0.00 0.00 -0.460 OA ATOM 52 C LIG 1 -11.056 -1.865 1.294 0.00 0.00 +0.016 C ATOM 53 C LIG 1 -11.341 -0.923 -1.045 0.00 0.00 +0.011 C ATOM 54 C LIG 1 -11.273 -2.274 -1.759 0.00 0.00 +0.001 C ATOM 55 C LIG 1 -8.052 -0.618 0.676 0.00 0.00 -0.019 C ATOM 56 C LIG 1 -9.931 -2.993 -1.601 0.00 0.00 +0.007 C ENDBRANCH 40 48 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13