REMARK Name = BDB045401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.257 0.125 -3.619 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.713 -0.311 -3.289 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.242 -1.244 -4.397 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.464 -2.465 -4.610 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.835 -3.222 -4.036 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.035 -2.309 -4.346 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.542 -0.880 -4.548 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.239 0.965 -0.149 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.500 -0.216 -0.209 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.302 -0.504 -1.317 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.391 0.394 -2.388 0.00 0.00 -0.042 A ATOM 12 C LIG 1 0.371 1.572 -2.326 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.175 1.858 -1.216 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 1.970 1.125 0.995 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 2.798 2.288 1.083 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.550 2.246 2.410 0.00 0.00 +0.273 C BRANCH 16 17 ATOM 17 O LIG 1 4.519 1.185 2.362 0.00 0.00 -0.458 OA BRANCH 17 19 ATOM 18 O LIG 1 5.156 1.735 4.494 0.00 0.00 -0.245 OA ATOM 19 C LIG 1 5.241 1.036 3.497 0.00 0.00 +0.341 C BRANCH 19 20 ATOM 20 C LIG 1 6.180 -0.100 3.376 0.00 0.00 +0.077 A ATOM 21 C LIG 1 6.217 -0.928 2.261 0.00 0.00 +0.125 A ATOM 22 N LIG 1 7.070 -1.976 2.126 0.00 0.00 -0.262 NA ATOM 23 C LIG 1 7.920 -2.206 3.151 0.00 0.00 +0.111 A ATOM 24 C LIG 1 7.958 -1.439 4.305 0.00 0.00 +0.020 A ATOM 25 C LIG 1 7.073 -0.369 4.417 0.00 0.00 +0.018 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -3.620 0.807 -3.241 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.522 1.635 -2.083 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -3.972 0.941 -0.821 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -3.157 0.947 0.320 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -3.550 0.292 1.498 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -4.799 -0.367 1.540 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.190 -1.020 2.720 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -4.359 -1.026 3.842 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.127 -0.379 3.799 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.620 -0.355 0.402 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.725 0.277 2.634 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.211 0.293 -0.766 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10