REMARK Name = BDB030928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.189 1.414 -0.312 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.292 2.595 -1.009 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.737 2.821 -1.893 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.776 1.982 -2.070 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.789 0.860 -1.342 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.841 0.550 -0.456 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 4.330 -0.307 1.893 0.00 0.00 +0.070 A ATOM 8 C LIG 1 3.036 0.216 1.722 0.00 0.00 +0.064 A ATOM 9 C LIG 1 2.493 0.463 0.459 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.182 0.993 0.658 0.00 0.00 +0.026 A ATOM 11 C LIG 1 0.951 1.030 2.018 0.00 0.00 +0.093 A ATOM 12 C LIG 1 3.273 0.162 -0.673 0.00 0.00 +0.012 A ATOM 13 C LIG 1 4.567 -0.360 -0.515 0.00 0.00 +0.025 A ATOM 14 N LIG 1 2.075 0.569 2.647 0.00 0.00 -0.359 N ATOM 15 H LIG 1 2.191 0.481 3.648 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 5.107 -0.596 0.751 0.00 0.00 +0.054 A BRANCH 16 17 ATOM 17 N LIG 1 6.406 -1.119 0.934 0.00 0.00 -0.250 N ATOM 18 H LIG 1 6.724 -1.266 1.882 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 7.333 -1.468 -0.004 0.00 0.00 +0.404 C ATOM 20 O LIG 1 7.243 -1.403 -1.220 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 8.437 -1.925 0.651 0.00 0.00 -0.453 OA ATOM 22 C LIG 1 9.500 -2.331 -0.213 0.00 0.00 +0.282 C ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 7 24 ATOM 23 C LIG 1 5.164 -0.693 4.362 0.00 0.00 +0.009 C ATOM 24 C LIG 1 4.784 -0.517 3.236 0.00 0.00 -0.066 C ENDBRANCH 7 24 ENDBRANCH 1 10 BRANCH 2 25 ATOM 25 C LIG 1 1.402 3.565 -0.852 0.00 0.00 +0.421 C ATOM 26 F LIG 1 2.572 3.130 -1.390 0.00 0.00 -0.166 F ATOM 27 F LIG 1 1.668 3.894 0.441 0.00 0.00 -0.166 F ATOM 28 F LIG 1 1.147 4.756 -1.472 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -2.816 -0.059 -1.476 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.797 -0.615 -0.623 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.146 0.486 -1.758 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -4.750 1.121 -0.481 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -4.986 0.115 0.564 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.340 0.571 1.404 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -5.873 -0.985 0.142 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -5.146 -2.299 0.473 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -7.172 -0.927 0.967 0.00 0.00 +0.027 C ATOM 38 C LIG 1 -6.237 -0.934 -1.361 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -5.033 -0.669 -2.267 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 7