REMARK Name = BDB054003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.276 0.115 0.610 0.00 0.00 +0.240 C ATOM 2 N LIG 1 5.676 -0.522 1.697 0.00 0.00 -0.280 N ATOM 3 C LIG 1 5.477 -1.983 1.835 0.00 0.00 +0.189 C ATOM 4 C LIG 1 4.300 -2.431 0.960 0.00 0.00 +0.069 C ATOM 5 C LIG 1 3.105 -1.509 1.135 0.00 0.00 -0.040 A ATOM 6 C LIG 1 3.243 -0.244 1.748 0.00 0.00 -0.023 A ATOM 7 C LIG 1 2.116 0.580 1.879 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.869 0.181 1.389 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.745 -1.060 0.764 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.856 -1.899 0.637 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.578 0.223 2.306 0.00 0.00 +0.144 C ATOM 12 O LIG 1 6.167 1.319 0.387 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 7.001 -0.768 -1.618 0.00 0.00 +0.005 C ATOM 14 C LIG 1 7.125 -0.707 -0.283 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 3.772 0.656 -3.198 0.00 0.00 +0.035 C ATOM 16 C LIG 1 4.720 -0.043 -2.279 0.00 0.00 -0.030 C ATOM 17 C LIG 1 6.045 -0.099 -2.473 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 6.716 -2.876 1.766 0.00 0.00 +0.326 C ATOM 19 O LIG 1 7.822 -2.614 2.216 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 6.504 -4.076 1.191 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 7.372 -4.531 1.257 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 -0.135 1.089 1.583 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.429 0.745 1.081 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -2.381 1.895 1.396 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -3.778 1.586 1.009 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.860 1.267 1.793 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -5.090 1.113 3.239 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.927 1.071 0.970 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -5.455 1.279 -0.318 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -4.161 1.581 -0.312 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.275 1.174 -1.502 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -7.570 0.819 -1.333 0.00 0.00 -0.019 C ATOM 33 C LIG 1 -5.691 1.476 -2.863 0.00 0.00 +0.049 C BRANCH 32 34 ATOM 34 C LIG 1 -8.611 0.603 -2.396 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -9.580 1.772 -2.467 0.00 0.00 +0.008 C ENDBRANCH 32 34 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 10