REMARK Name = BDB011813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.287 1.175 -1.077 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.042 1.251 -0.343 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.572 2.351 -0.140 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.596 0.041 0.055 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.839 -1.183 0.059 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.512 -1.265 0.485 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.126 -2.535 0.542 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.452 -3.697 0.171 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.854 -3.613 -0.275 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.297 -0.128 0.891 0.00 0.00 -0.267 N ATOM 11 C LIG 1 2.117 -0.227 2.026 0.00 0.00 +0.220 C ATOM 12 O LIG 1 2.006 -1.120 2.874 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.488 -2.370 -0.330 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.350 1.041 0.007 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 1.406 2.580 -2.800 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.444 2.422 -1.832 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.191 3.183 -1.601 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.200 1.685 -3.072 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 1.424 3.981 -3.449 0.00 0.00 +0.137 C ATOM 20 C LIG 1 1.778 3.858 -4.928 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 2.100 5.187 -1.424 0.00 0.00 +0.101 C ATOM 22 N LIG 1 2.425 4.850 -2.800 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 3.340 4.399 -2.844 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -2.857 0.088 0.826 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 -4.073 -0.609 0.217 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -4.693 -1.731 0.880 0.00 0.00 -0.013 A ATOM 27 C LIG 1 -5.820 -2.348 0.272 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -6.462 -3.443 0.880 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.011 -3.962 2.089 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.910 -3.389 2.705 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.311 -1.870 -0.943 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.726 -0.778 -1.571 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.266 -2.295 2.113 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -4.623 -0.127 -1.004 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.078 1.074 -1.730 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 36 ATOM 36 C LIG 1 3.211 0.816 2.229 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 4.458 0.552 1.385 0.00 0.00 +0.010 C BRANCH 37 38 ATOM 38 C LIG 1 5.527 -0.291 2.095 0.00 0.00 +0.012 C BRANCH 38 39 ATOM 39 C LIG 1 5.154 -1.762 2.243 0.00 0.00 +0.120 C BRANCH 39 40 ATOM 40 C LIG 1 6.340 -2.558 2.724 0.00 0.00 +0.305 C ATOM 41 O LIG 1 7.222 -2.974 1.987 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 6.363 -2.744 4.062 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 5.578 -2.396 4.526 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 TORSDOF 11