REMARK Name = BDB065417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.768 -2.039 -1.416 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.573 -1.709 -0.793 0.00 0.00 -0.298 N ATOM 3 C LIG 1 0.427 -0.943 -1.543 0.00 0.00 +0.126 C ATOM 4 C LIG 1 1.864 -1.327 -1.167 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.118 -1.228 0.278 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.346 -0.915 0.850 0.00 0.00 +0.249 C ATOM 7 O LIG 1 3.478 -0.609 2.034 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.947 -1.288 1.155 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -0.199 -2.121 0.567 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -2.019 -1.683 -2.568 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.559 -0.899 0.013 0.00 0.00 +0.072 A ATOM 12 C LIG 1 4.972 -2.025 -0.692 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.265 -3.163 -0.653 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.137 -1.989 -1.451 0.00 0.00 +0.039 A ATOM 15 C LIG 1 6.909 -0.825 -1.486 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.531 0.307 -0.746 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.341 0.263 -0.003 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 7.367 1.567 -0.768 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 8.844 1.322 -0.484 0.00 0.00 +0.074 A ATOM 20 C LIG 1 9.306 1.078 0.906 0.00 0.00 +0.011 A ATOM 21 C LIG 1 10.668 0.847 1.091 0.00 0.00 +0.050 A ATOM 22 C LIG 1 11.186 0.606 2.370 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.333 0.596 3.471 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.970 0.828 3.294 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.564 0.856 -0.076 0.00 0.00 +0.272 A ATOM 26 O LIG 1 12.768 0.656 0.038 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 10.972 1.103 -1.290 0.00 0.00 -0.242 N ATOM 28 H LIG 1 11.576 1.119 -2.106 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 8.454 1.071 2.017 0.00 0.00 +0.010 A ATOM 30 N LIG 1 9.649 1.330 -1.506 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -2.750 -2.881 -0.613 0.00 0.00 +0.099 C BRANCH 31 32 ATOM 32 C LIG 1 -4.033 -3.210 -1.383 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 -4.963 -2.007 -1.533 0.00 0.00 +0.263 C BRANCH 33 34 ATOM 34 O LIG 1 -5.393 -1.589 -0.235 0.00 0.00 -0.393 OA BRANCH 34 40 ATOM 35 O LIG 1 -9.071 3.604 1.552 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -8.571 3.416 0.457 0.00 0.00 +0.251 C ATOM 37 C LIG 1 -7.682 2.266 0.026 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -7.464 1.284 0.919 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -6.615 0.023 0.746 0.00 0.00 +0.133 C ATOM 40 N LIG 1 -6.116 -0.404 -0.367 0.00 0.00 -0.083 NA ATOM 41 C LIG 1 -6.545 -0.582 2.106 0.00 0.00 +0.029 A ATOM 42 C LIG 1 -7.342 0.221 2.935 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -7.529 -0.095 4.268 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -6.866 -1.212 4.780 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -6.054 -1.992 3.947 0.00 0.00 +0.124 A ATOM 46 F LIG 1 -5.428 -3.059 4.463 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -5.884 -1.692 2.599 0.00 0.00 +0.050 A ATOM 48 N LIG 1 -7.947 1.241 2.221 0.00 0.00 -0.312 N ATOM 49 H LIG 1 -8.366 2.072 2.630 0.00 0.00 +0.152 HD ATOM 50 C LIG 1 -7.277 2.558 -1.360 0.00 0.00 +0.010 A ATOM 51 C LIG 1 -7.929 3.751 -1.709 0.00 0.00 +0.042 A ATOM 52 C LIG 1 -7.803 4.360 -2.944 0.00 0.00 +0.024 A ATOM 53 C LIG 1 -6.971 3.748 -3.878 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -6.292 2.565 -3.551 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.439 1.970 -2.289 0.00 0.00 +0.010 A ATOM 56 N LIG 1 -8.684 4.234 -0.648 0.00 0.00 -0.281 N ATOM 57 H LIG 1 -9.217 5.089 -0.644 0.00 0.00 +0.155 HD ENDBRANCH 34 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8