REMARK Name = BDB042929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.903 0.879 -1.222 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.472 1.137 -1.377 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.819 -0.006 -0.598 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.338 0.376 0.834 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.003 0.571 0.261 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.677 -0.305 -0.873 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.823 -1.146 -0.680 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -3.166 -0.417 -0.605 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.213 1.699 -1.435 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.839 1.764 -1.696 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.381 2.782 -2.459 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.297 3.638 -2.943 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.625 3.580 -2.729 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.098 2.584 -1.960 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.744 0.702 -0.653 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.781 -0.028 1.340 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.232 1.030 0.594 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.196 2.309 1.165 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -6.683 2.514 2.460 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -7.188 1.443 3.190 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.631 1.646 4.436 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.228 0.166 2.650 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.838 -1.982 0.207 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.726 -1.401 0.822 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.653 -1.984 0.987 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.117 -1.331 -0.171 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.960 -0.171 -1.152 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.984 -0.951 1.027 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.183 -3.425 -1.698 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.662 -3.363 -0.256 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.143 0.185 1.112 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.029 -1.036 2.095 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.824 -2.403 1.444 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.238 -1.119 3.043 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.450 0.156 0.266 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.715 1.467 -0.494 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.061 1.466 -1.238 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.254 1.278 -0.382 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 6.458 2.433 0.490 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 7.429 1.012 -1.257 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 8.750 0.599 -0.556 0.00 0.00 +0.086 C ATOM 42 C LIG 1 9.581 1.792 -0.068 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 43 C LIG 1 9.619 -0.192 -1.546 0.00 0.00 +0.219 C ATOM 44 N LIG 1 10.618 -1.018 -1.027 0.00 0.00 -0.307 N ATOM 45 C LIG 1 10.667 -1.461 0.358 0.00 0.00 +0.131 C ATOM 46 C LIG 1 11.371 -1.827 -1.974 0.00 0.00 +0.131 C ATOM 47 O LIG 1 9.471 -0.048 -2.763 0.00 0.00 -0.275 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15