REMARK Name = BDB057913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.723 1.408 2.790 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.996 0.364 2.016 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.334 -0.123 0.715 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.386 -1.085 0.361 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.429 -1.746 -0.879 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.462 -1.429 -1.766 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.434 -0.486 -1.430 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.505 -1.185 1.417 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.369 0.183 -0.198 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.138 -0.320 2.431 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.900 -0.194 3.707 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.510 -0.198 -2.419 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.714 0.228 -1.901 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.878 0.121 -0.909 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.314 -0.376 -3.615 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.870 0.458 -2.753 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.728 1.752 -3.560 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.133 0.455 -1.907 0.00 0.00 -0.026 A ATOM 19 C LIG 1 7.394 1.471 -0.972 0.00 0.00 +0.025 A ATOM 20 C LIG 1 8.552 1.433 -0.194 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 8.854 2.687 0.946 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 9.462 0.388 -0.329 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.211 -0.631 -1.247 0.00 0.00 +0.002 A ATOM 24 C LIG 1 8.053 -0.599 -2.028 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.637 -2.112 1.464 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.969 -1.433 1.251 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.204 -0.609 0.141 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.456 -0.020 -0.057 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.508 -0.248 0.841 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.274 -1.076 1.946 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.023 -1.667 2.146 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.818 0.384 0.637 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.779 -0.097 -0.276 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.996 0.588 -0.449 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -9.268 1.745 0.280 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.330 2.226 1.188 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.119 1.553 1.363 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.556 -1.347 -1.046 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -6.982 -2.353 -0.681 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.082 -1.260 -2.284 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -7.851 -2.122 -2.690 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8