REMARK Name = BDB021213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 -0.710 0.060 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.943 0.245 -0.849 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -2.319 0.280 -0.969 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -2.623 1.282 -1.863 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.406 1.792 -2.255 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -3.176 -0.584 -0.256 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.662 -1.452 0.572 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.372 1.145 -1.630 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -1.290 -1.499 0.700 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.815 -1.273 0.764 0.00 0.00 -0.033 A ATOM 11 C LIG 1 3.300 -1.243 -0.540 0.00 0.00 +0.005 A ATOM 12 C LIG 1 1.933 -1.056 -0.763 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.046 -0.908 0.311 0.00 0.00 -0.013 A ATOM 14 C LIG 1 1.564 -0.932 1.615 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.932 -1.117 1.839 0.00 0.00 +0.005 A BRANCH 10 16 ATOM 16 C LIG 1 5.295 -1.487 1.003 0.00 0.00 +0.119 C BRANCH 16 19 ATOM 17 C LIG 1 8.308 0.515 0.306 0.00 0.00 +0.133 C ATOM 18 C LIG 1 7.572 -0.832 0.420 0.00 0.00 +0.116 C ATOM 19 N LIG 1 6.139 -0.516 0.304 0.00 0.00 -0.296 NA ATOM 20 C LIG 1 5.991 0.856 0.787 0.00 0.00 +0.087 C ATOM 21 C LIG 1 7.187 1.539 0.150 0.00 0.00 +0.048 C BRANCH 17 23 ATOM 22 C LIG 1 10.030 1.667 -0.855 0.00 0.00 +0.194 C ATOM 23 O LIG 1 9.206 0.510 -0.802 0.00 0.00 -0.378 OA ENDBRANCH 17 23 ENDBRANCH 16 19 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 C LIG 1 -1.176 2.860 -3.181 0.00 0.00 +0.121 C ATOM 25 N LIG 1 -1.034 3.730 -3.938 0.00 0.00 -0.189 NA ENDBRANCH 5 24 BRANCH 6 26 ATOM 26 N LIG 1 -4.537 -0.478 -0.453 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.845 -0.081 -1.333 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.446 -1.490 0.057 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -6.859 -1.001 -0.076 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -7.375 0.009 0.731 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.718 0.816 1.788 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -7.956 1.472 2.402 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -9.022 1.474 1.425 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -8.677 0.465 0.565 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -9.520 -0.050 -0.399 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -9.027 -1.067 -1.216 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -7.715 -1.530 -1.051 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -7.271 -2.495 -1.869 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 8