REMARK Name = BDB010500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.910 1.678 -0.386 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.534 1.421 -0.390 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.252 1.964 -1.395 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.563 1.658 -1.231 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.651 0.989 -0.094 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.206 2.720 -2.401 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.516 2.935 -2.316 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.374 0.721 0.395 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -2.372 2.469 -1.379 0.00 0.00 -0.208 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.942 0.609 0.503 0.00 0.00 +0.107 A ATOM 11 N LIG 1 2.981 0.479 1.849 0.00 0.00 -0.249 NA ATOM 12 C LIG 1 4.181 0.171 2.395 0.00 0.00 +0.150 A ATOM 13 C LIG 1 5.341 -0.022 1.662 0.00 0.00 +0.147 A ATOM 14 F LIG 1 6.478 -0.319 2.306 0.00 0.00 -0.204 F ATOM 15 C LIG 1 5.310 0.103 0.274 0.00 0.00 +0.022 A ATOM 16 C LIG 1 4.072 0.440 -0.302 0.00 0.00 +0.040 A BRANCH 15 17 ATOM 17 C LIG 1 6.560 -0.096 -0.569 0.00 0.00 +0.088 C ATOM 18 C LIG 1 7.166 -1.491 -0.373 0.00 0.00 +0.046 C ATOM 19 C LIG 1 7.596 0.997 -0.280 0.00 0.00 +0.046 C BRANCH 17 20 ATOM 20 O LIG 1 6.213 0.004 -1.957 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 7.033 -0.053 -2.477 0.00 0.00 +0.211 HD ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 5 10 BRANCH 7 22 ATOM 22 C LIG 1 -2.136 3.785 -3.356 0.00 0.00 +0.220 A ATOM 23 N LIG 1 -3.448 4.061 -3.271 0.00 0.00 -0.269 N ATOM 24 H LIG 1 -4.084 3.756 -2.554 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.752 4.838 -4.318 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.856 5.292 -4.575 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.612 5.038 -5.056 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.566 4.324 -4.385 0.00 0.00 -0.051 NA ENDBRANCH 7 22 BRANCH 1 29 ATOM 29 N LIG 1 -2.797 1.198 0.568 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.535 0.299 0.945 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.699 2.705 0.854 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.240 1.340 0.338 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 -4.973 0.166 1.020 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.007 0.063 2.568 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -6.469 0.541 2.534 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -6.523 0.148 1.047 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 0.046 -0.092 1.552 0.00 0.00 +0.127 C BRANCH 37 38 ATOM 38 C LIG 1 -0.103 -1.619 1.330 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.251 -2.352 1.287 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.077 -3.793 0.821 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.588 -3.849 -0.637 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -0.181 -5.147 -0.888 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.246 -2.614 -1.025 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.018 -2.038 0.159 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 9