REMARK Name = BDB026757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.253 0.399 -0.296 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.616 -0.745 -0.979 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.686 -1.244 -0.278 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.591 -0.137 -0.167 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.052 0.939 0.593 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.421 1.347 0.314 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.847 2.444 0.677 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.522 -1.909 -1.368 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.434 -2.492 -0.472 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.228 -3.576 -0.860 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.115 -4.093 -2.146 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.093 -5.424 -2.624 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.216 -3.535 -3.050 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.422 -2.451 -2.662 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.636 -2.008 1.040 0.00 0.00 -0.017 A ATOM 16 C LIG 1 1.597 -3.011 1.267 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.622 -3.733 2.463 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.691 -3.453 3.457 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.718 -4.338 4.932 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.258 -2.454 3.265 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.281 -1.732 2.067 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.610 0.848 -0.707 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -3.455 1.257 0.527 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -3.284 0.766 1.640 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.499 2.081 0.294 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -4.586 2.425 -0.611 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.644 1.695 -2.000 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -2.626 4.163 -1.283 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -1.940 3.053 -2.060 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.953 2.171 0.378 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 C LIG 1 3.391 1.938 0.807 0.00 0.00 -0.027 A ATOM 32 C LIG 1 4.378 1.456 -0.082 0.00 0.00 +0.058 A ATOM 33 C LIG 1 5.683 1.236 0.376 0.00 0.00 +0.057 A ATOM 34 C LIG 1 6.000 1.488 1.705 0.00 0.00 +0.125 A ATOM 35 F LIG 1 7.250 1.274 2.135 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.042 1.956 2.594 0.00 0.00 +0.039 A ATOM 37 C LIG 1 3.740 2.179 2.149 0.00 0.00 +0.008 A BRANCH 32 38 ATOM 38 C LIG 1 4.086 1.177 -1.462 0.00 0.00 +0.100 C ATOM 39 N LIG 1 3.851 0.960 -2.578 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10