REMARK Name = BDB041127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.269 -1.033 -0.584 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -1.927 -0.997 -0.659 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -1.303 0.056 -0.097 0.00 0.00 +0.144 A ATOM 4 C LIG 1 -1.992 1.123 0.516 0.00 0.00 +0.088 A ATOM 5 C LIG 1 -3.369 0.965 0.514 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -4.031 -0.083 -0.019 0.00 0.00 -0.234 NA ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.313 2.228 1.072 0.00 0.00 -0.324 N ATOM 8 C LIG 1 -1.947 2.959 2.194 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.544 4.305 1.731 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -1.534 5.239 1.184 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.151 6.177 0.250 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.401 4.513 0.569 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.744 3.110 0.013 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 15 ATOM 14 C LIG 1 -4.938 -2.966 -0.591 0.00 0.00 -0.034 A ATOM 15 C LIG 1 -3.947 -2.172 -1.226 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.594 -2.485 -2.559 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -4.212 -3.518 -3.263 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.205 -4.267 -2.649 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.565 -3.994 -1.330 0.00 0.00 +0.004 A BRANCH 14 21 ATOM 20 C LIG 1 -5.334 -4.042 1.688 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -5.346 -2.746 0.865 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -6.716 -2.069 0.949 0.00 0.00 +0.012 C ENDBRANCH 14 21 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 N LIG 1 0.109 0.126 -0.158 0.00 0.00 -0.323 N ATOM 24 H LIG 1 0.420 0.530 0.725 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 0.762 -1.138 -0.452 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 C LIG 1 2.259 -0.942 -0.363 0.00 0.00 -0.030 A ATOM 27 C LIG 1 2.940 -0.238 -1.366 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.321 -0.035 -1.281 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.048 -0.538 -0.196 0.00 0.00 +0.017 A ATOM 30 C LIG 1 4.362 -1.216 0.820 0.00 0.00 +0.012 A ATOM 31 C LIG 1 2.982 -1.420 0.738 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.494 -0.341 -0.077 0.00 0.00 +0.141 A ATOM 33 N LIG 1 7.429 -0.632 -1.048 0.00 0.00 -0.333 N ATOM 34 C LIG 1 7.187 -1.246 -2.332 0.00 0.00 +0.150 C ATOM 35 C LIG 1 8.667 -0.304 -0.564 0.00 0.00 +0.119 A ATOM 36 C LIG 1 8.461 0.153 0.724 0.00 0.00 +0.162 A ATOM 37 N LIG 1 7.104 0.102 1.009 0.00 0.00 -0.224 NA BRANCH 36 38 ATOM 38 C LIG 1 9.474 0.632 1.723 0.00 0.00 +0.436 C ATOM 39 F LIG 1 9.284 1.932 2.071 0.00 0.00 -0.164 F ATOM 40 F LIG 1 9.457 -0.096 2.871 0.00 0.00 -0.164 F ATOM 41 F LIG 1 10.744 0.548 1.235 0.00 0.00 -0.164 F ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 8