REMARK Name = BDB006326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.978 1.397 -2.018 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.831 0.013 -1.835 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.545 -0.569 -1.896 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.064 -1.908 -1.751 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.312 -1.874 -1.921 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.678 -0.559 -2.143 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.299 -2.991 -1.866 0.00 0.00 +0.064 C ATOM 8 C LIG 1 0.884 -3.120 -1.474 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.557 0.255 -2.131 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.423 1.645 -2.293 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.858 2.201 -2.227 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.370 1.310 -2.447 0.00 0.00 -0.307 N ATOM 13 H LIG 1 4.213 0.389 -2.832 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.314 2.049 -1.964 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.424 3.189 -1.528 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.732 1.783 -2.373 0.00 0.00 +0.139 C BRANCH 16 20 ATOM 17 C LIG 1 7.809 -0.267 0.818 0.00 0.00 +0.059 A ATOM 18 C LIG 1 7.990 -0.667 -0.513 0.00 0.00 +0.015 A ATOM 19 C LIG 1 7.325 -0.003 -1.549 0.00 0.00 +0.006 A ATOM 20 C LIG 1 6.475 1.074 -1.269 0.00 0.00 -0.030 A ATOM 21 C LIG 1 6.290 1.466 0.065 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.952 0.803 1.102 0.00 0.00 +0.015 A BRANCH 17 23 ATOM 23 C LIG 1 8.537 -1.014 1.880 0.00 0.00 +0.339 C ATOM 24 O LIG 1 9.262 -1.970 1.655 0.00 0.00 -0.245 OA BRANCH 23 26 ATOM 25 C LIG 1 8.944 -1.153 4.175 0.00 0.00 +0.280 C ATOM 26 O LIG 1 8.279 -0.485 3.103 0.00 0.00 -0.464 OA ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -3.039 -0.093 -2.413 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.907 -0.031 -1.179 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.477 0.605 -0.006 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.316 0.691 1.109 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.611 0.157 1.076 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -6.043 -0.474 -0.098 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.205 -0.562 -1.214 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.489 0.240 2.251 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.565 1.145 2.357 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.388 1.136 3.498 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -8.149 0.238 4.538 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.088 -0.656 4.448 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.269 -0.655 3.317 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -7.836 2.152 1.298 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -7.031 2.731 0.597 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -9.157 2.386 1.167 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -9.198 3.046 0.444 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 10