REMARK Name = BDB042981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.772 -1.972 0.695 0.00 0.00 +0.280 A ATOM 2 C LIG 1 2.601 -2.055 -0.072 0.00 0.00 +0.187 A ATOM 3 N LIG 1 2.477 -3.084 -0.946 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 3.486 -3.966 -1.003 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.614 -3.917 -0.275 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 4.760 -2.900 0.592 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.558 -1.157 -0.047 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.303 -1.479 -0.736 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.710 -0.492 -0.149 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.756 -1.119 0.821 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.650 -1.264 -0.345 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.946 -0.151 -1.017 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.124 0.652 0.407 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.389 -0.056 0.891 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.098 -1.025 -0.142 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 -4.724 -2.359 0.411 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.241 -2.419 0.215 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.406 -2.683 1.877 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.548 0.253 0.635 0.00 0.00 +0.052 C BRANCH 19 20 ATOM 20 C LIG 1 -5.301 1.335 -0.191 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 O LIG 1 -4.494 1.658 -1.330 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -4.904 2.822 -2.033 0.00 0.00 +0.194 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -6.731 0.871 -0.580 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 -7.657 1.946 -1.011 0.00 0.00 -0.306 NA ATOM 25 C LIG 1 -8.836 1.360 -1.659 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -8.082 2.785 0.112 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 3.929 -0.929 1.595 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 5.882 0.467 1.731 0.00 0.00 +0.082 A ATOM 29 C LIG 1 5.189 -0.698 2.096 0.00 0.00 +0.143 A ATOM 30 C LIG 1 5.727 -1.555 3.064 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.959 -1.257 3.646 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.624 -0.087 3.289 0.00 0.00 +0.124 A ATOM 33 F LIG 1 8.790 0.212 3.877 0.00 0.00 -0.205 F ATOM 34 C LIG 1 7.090 0.789 2.352 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 5.702 1.657 -0.465 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.255 1.459 0.846 0.00 0.00 +0.250 C ATOM 37 O LIG 1 4.334 2.105 1.350 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 6.716 0.885 -1.225 0.00 0.00 +0.070 C ATOM 39 C LIG 1 8.152 1.218 -0.828 0.00 0.00 +0.028 C ATOM 40 C LIG 1 6.472 -0.619 -1.266 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 3.806 2.117 -1.990 0.00 0.00 +0.024 C ATOM 42 C LIG 1 4.991 2.689 -1.228 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 13