REMARK Name = BDB017773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.251 -1.497 2.861 0.00 0.00 +0.159 A ATOM 2 N LIG 1 1.543 -0.151 2.795 0.00 0.00 -0.321 N ATOM 3 C LIG 1 2.303 0.163 3.907 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.503 -1.066 4.540 0.00 0.00 +0.092 A ATOM 5 C LIG 1 3.282 -1.140 5.701 0.00 0.00 +0.068 A ATOM 6 C LIG 1 3.824 0.039 6.202 0.00 0.00 +0.126 A ATOM 7 C LIG 1 3.601 1.267 5.586 0.00 0.00 +0.040 A ATOM 8 F LIG 1 4.578 -0.007 7.309 0.00 0.00 -0.205 F ATOM 9 C LIG 1 2.829 1.356 4.421 0.00 0.00 +0.031 A ATOM 10 N LIG 1 1.844 -2.068 3.886 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 -0.943 -2.602 2.186 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -1.291 -3.435 1.071 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.167 -3.528 0.247 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -0.142 -4.319 -0.907 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -1.307 -5.006 -1.239 0.00 0.00 +0.125 A ATOM 16 C LIG 1 -2.450 -4.931 -0.456 0.00 0.00 +0.039 A ATOM 17 F LIG 1 -1.321 -5.769 -2.342 0.00 0.00 -0.205 F ATOM 18 N LIG 1 0.811 -2.738 0.807 0.00 0.00 -0.351 N ATOM 19 H LIG 1 1.735 -2.585 0.419 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -2.452 -4.155 0.708 0.00 0.00 +0.013 A ATOM 21 C LIG 1 0.379 -2.222 1.999 0.00 0.00 +0.087 A BRANCH 11 22 ATOM 22 C LIG 1 -1.809 -2.300 3.377 0.00 0.00 +0.060 C BRANCH 22 25 ATOM 23 C LIG 1 -3.252 0.050 1.655 0.00 0.00 +0.236 C ATOM 24 N LIG 1 -3.237 -0.214 3.014 0.00 0.00 -0.297 N ATOM 25 C LIG 1 -2.061 -0.809 3.678 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -2.362 -0.630 5.178 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -3.230 0.615 5.219 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -4.103 0.442 3.988 0.00 0.00 +0.108 C ATOM 29 O LIG 1 -2.279 -0.184 0.929 0.00 0.00 -0.274 OA BRANCH 23 30 ATOM 30 C LIG 1 -4.538 0.658 1.035 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -4.259 0.945 -0.373 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -3.455 0.463 -0.764 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -4.880 1.962 -1.054 0.00 0.00 +0.230 C ATOM 34 O LIG 1 -5.757 2.653 -0.531 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.483 2.131 -2.546 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -3.018 1.832 -2.851 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 -4.899 3.472 -3.038 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.851 3.621 -2.686 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -4.071 4.566 -2.536 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 41 ATOM 40 C LIG 1 -5.601 -1.628 0.549 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -5.773 -0.245 1.169 0.00 0.00 +0.028 C ENDBRANCH 30 41 ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 11 22 ENDBRANCH 1 21 BRANCH 2 42 ATOM 42 C LIG 1 1.042 0.792 1.803 0.00 0.00 +0.146 C BRANCH 42 43 ATOM 43 C LIG 1 2.158 1.467 0.974 0.00 0.00 +0.099 C ATOM 44 N LIG 1 1.948 1.327 -0.476 0.00 0.00 -0.292 N ATOM 45 C LIG 1 2.288 0.177 -1.157 0.00 0.00 +0.237 C ATOM 46 O LIG 1 2.686 -0.828 -0.555 0.00 0.00 -0.274 OA ATOM 47 C LIG 1 1.496 2.586 -1.068 0.00 0.00 +0.145 C ATOM 48 C LIG 1 1.220 3.498 0.114 0.00 0.00 +0.185 C ATOM 49 F LIG 1 -0.050 3.286 0.561 0.00 0.00 -0.244 F ATOM 50 C LIG 1 2.189 2.994 1.168 0.00 0.00 +0.063 C BRANCH 45 51 ATOM 51 C LIG 1 2.249 0.213 -2.712 0.00 0.00 +0.164 C BRANCH 51 52 ATOM 52 C LIG 1 1.245 -0.797 -3.344 0.00 0.00 -0.011 C ATOM 53 C LIG 1 1.728 -2.255 -3.269 0.00 0.00 +0.013 C ATOM 54 C LIG 1 1.055 -0.441 -4.834 0.00 0.00 +0.013 C ATOM 55 C LIG 1 -0.126 -0.685 -2.652 0.00 0.00 +0.013 C ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 N LIG 1 3.630 -0.033 -3.138 0.00 0.00 -0.302 N ATOM 57 H LIG 1 4.024 -0.920 -2.847 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 4.518 1.020 -3.288 0.00 0.00 +0.230 C ATOM 59 O LIG 1 4.151 2.192 -3.245 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 C LIG 1 5.981 0.563 -3.496 0.00 0.00 +0.137 C ATOM 61 C LIG 1 6.590 0.248 -2.130 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 62 N LIG 1 6.801 1.591 -4.169 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 7.780 1.313 -4.145 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 6.399 1.786 -5.558 0.00 0.00 +0.101 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 51 56 ENDBRANCH 45 51 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 15