REMARK Name = BDB026559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -0.546 -0.294 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.504 0.726 0.475 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.554 1.506 -0.312 0.00 0.00 +0.086 C ATOM 4 N LIG 1 -2.803 0.743 -0.449 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -2.598 -0.705 -0.577 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -1.236 -1.081 -1.156 0.00 0.00 +0.034 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.082 -0.295 -1.276 0.00 0.00 +0.311 C ATOM 8 O LIG 1 1.638 -1.156 -1.945 0.00 0.00 -0.250 OA BRANCH 7 9 ATOM 9 O LIG 1 1.438 0.994 -1.417 0.00 0.00 -0.480 OA ATOM 10 H LIG 1 2.271 0.948 -1.932 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 0.404 -1.639 0.709 0.00 0.00 +0.076 C BRANCH 11 14 ATOM 12 C LIG 1 3.534 -0.155 2.017 0.00 0.00 +0.125 A ATOM 13 N LIG 1 2.554 -0.560 1.179 0.00 0.00 -0.234 NA ATOM 14 C LIG 1 1.472 -1.204 1.687 0.00 0.00 +0.080 A ATOM 15 C LIG 1 1.355 -1.494 3.041 0.00 0.00 +0.148 A ATOM 16 F LIG 1 0.288 -2.158 3.507 0.00 0.00 -0.203 F ATOM 17 C LIG 1 2.356 -1.088 3.917 0.00 0.00 -0.010 A ATOM 18 C LIG 1 2.272 -1.415 5.375 0.00 0.00 +0.047 C ATOM 19 C LIG 1 3.464 -0.419 3.387 0.00 0.00 +0.050 A BRANCH 12 20 ATOM 20 N LIG 1 4.678 0.504 1.526 0.00 0.00 -0.283 N ATOM 21 H LIG 1 4.953 1.265 2.134 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 5.466 0.002 -3.356 0.00 0.00 +0.065 C ATOM 23 C LIG 1 5.398 0.403 -1.935 0.00 0.00 +0.035 A ATOM 24 N LIG 1 6.038 1.505 -1.444 0.00 0.00 -0.280 N ATOM 25 H LIG 1 6.617 2.169 -1.947 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 5.855 1.694 -0.128 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 5.071 0.680 0.247 0.00 0.00 +0.146 A ATOM 28 C LIG 1 4.776 -0.167 -0.846 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 12 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 4 29 ATOM 29 C LIG 1 -3.644 1.319 -1.510 0.00 0.00 +0.125 C BRANCH 29 30 ATOM 30 C LIG 1 -5.104 0.996 -1.342 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -5.866 1.617 -0.345 0.00 0.00 +0.149 A ATOM 32 F LIG 1 -5.288 2.535 0.447 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -7.219 1.313 -0.178 0.00 0.00 +0.077 A ATOM 34 CL LIG 1 -8.148 2.087 1.048 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -7.835 0.380 -1.012 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -7.091 -0.241 -2.015 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -5.742 0.071 -2.171 0.00 0.00 +0.131 A ATOM 38 F LIG 1 -5.052 -0.541 -3.144 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 8