REMARK Name = BDB008069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.218 0.092 -0.375 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.123 1.553 -0.626 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.409 2.189 -0.411 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.271 3.540 -0.722 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.317 4.467 -0.617 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.555 3.995 -0.177 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.739 2.657 0.147 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.873 5.094 -0.032 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.023 3.728 -1.121 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.414 4.614 -1.418 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.677 1.749 0.036 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.733 2.549 -1.113 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 2.096 2.558 -1.569 0.00 0.00 +0.354 C ATOM 14 O LIG 1 2.751 3.544 -1.869 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 2.619 1.329 -1.699 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 3.513 1.512 -2.057 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.383 -1.710 0.262 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -0.873 -1.676 1.136 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.937 -0.885 -0.758 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.417 -0.909 -1.890 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.580 -3.435 1.494 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.385 -2.777 0.116 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -1.895 -3.849 -0.870 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.741 -2.217 -0.343 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.765 -0.113 0.990 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.144 0.391 2.118 0.00 0.00 +0.329 C ATOM 27 O LIG 1 0.340 0.001 3.263 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.785 -1.147 1.170 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 3.152 -0.738 0.705 0.00 0.00 +0.043 A ATOM 30 C LIG 1 3.826 0.342 1.280 0.00 0.00 +0.166 A ATOM 31 F LIG 1 3.243 1.056 2.253 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.106 0.695 0.855 0.00 0.00 +0.159 A ATOM 33 F LIG 1 5.735 1.739 1.410 0.00 0.00 -0.202 F ATOM 34 C LIG 1 5.746 -0.027 -0.147 0.00 0.00 +0.044 A ATOM 35 C LIG 1 5.094 -1.114 -0.725 0.00 0.00 +0.041 A ATOM 36 C LIG 1 3.812 -1.459 -0.294 0.00 0.00 +0.131 A ATOM 37 F LIG 1 3.208 -2.510 -0.866 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8