REMARK Name = BDB017946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.782 0.208 -0.878 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.902 -0.674 -0.229 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.536 -0.459 -0.349 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.563 -1.227 0.240 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.755 -0.654 -0.179 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.517 0.555 -0.988 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.405 -2.190 0.966 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.012 0.583 -1.081 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.829 1.453 -1.731 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.342 2.465 -2.457 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.210 1.270 -1.637 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.023 1.843 -0.313 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.642 2.180 1.003 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.087 3.361 1.606 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.906 4.234 0.898 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.452 5.688 1.638 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.282 3.939 -0.408 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.840 2.756 -1.009 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.135 0.401 -2.269 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.633 -0.615 -3.125 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.319 0.085 -0.809 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.868 -1.301 -0.280 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.851 -1.517 1.246 0.00 0.00 +0.035 C ATOM 24 C LIG 1 6.138 -1.100 1.951 0.00 0.00 +0.160 C ATOM 25 O LIG 1 7.273 -1.704 1.343 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 7.435 -1.292 -0.009 0.00 0.00 +0.160 C ATOM 27 C LIG 1 6.246 -1.740 -0.843 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 4.310 1.864 1.127 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.942 1.353 -0.164 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.728 0.145 -2.197 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 4.196 -0.507 -2.687 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.044 -1.140 0.335 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 -4.190 -1.074 -0.663 0.00 0.00 -0.027 A ATOM 34 C LIG 1 -5.074 0.015 -0.737 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.108 0.036 -1.677 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.272 -1.033 -2.554 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -7.544 -1.005 -3.710 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.410 -2.124 -2.499 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.376 -2.143 -1.560 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.363 -0.584 1.740 0.00 0.00 +0.038 C BRANCH 40 41 ATOM 41 C LIG 1 -4.424 -1.409 2.476 0.00 0.00 +0.122 C BRANCH 41 42 ATOM 42 C LIG 1 -4.678 -0.863 3.862 0.00 0.00 +0.305 C ATOM 43 O LIG 1 -4.151 0.130 4.336 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.581 -1.602 4.547 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -5.926 -2.368 4.051 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12