REMARK Name = BDB023641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.111 -0.466 -1.076 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.107 0.234 -1.773 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.222 0.020 -1.434 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.396 0.742 -1.913 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.476 0.272 -1.191 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.139 -0.878 -0.328 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.368 1.631 -2.741 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.630 -0.859 -0.440 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.345 -1.517 0.275 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.026 -2.330 1.290 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.698 -1.336 -0.041 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.764 -2.176 -0.927 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.279 -3.459 -0.596 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.844 -4.627 -1.126 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.909 -4.541 -2.012 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.604 -5.972 -2.663 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.408 -3.298 -2.374 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.841 -2.133 -1.840 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.596 -0.244 -1.422 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 4.229 0.972 -0.660 0.00 0.00 +0.025 C ATOM 21 C LIG 1 4.440 0.731 0.852 0.00 0.00 +0.009 C ATOM 22 C LIG 1 4.500 2.016 1.688 0.00 0.00 +0.032 C ATOM 23 C LIG 1 5.107 3.185 0.921 0.00 0.00 +0.115 C ATOM 24 C LIG 1 4.321 3.502 -0.354 0.00 0.00 +0.032 C ATOM 25 C LIG 1 3.510 2.314 -0.892 0.00 0.00 +0.009 C BRANCH 23 26 ATOM 26 O LIG 1 6.453 2.866 0.570 0.00 0.00 -0.392 OA ATOM 27 H LIG 1 6.952 2.754 1.397 0.00 0.00 +0.210 HD ENDBRANCH 23 26 ENDBRANCH 19 20 BRANCH 19 29 ATOM 28 C LIG 1 5.858 -1.480 -1.782 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.430 -1.548 -1.245 0.00 0.00 +0.036 C ENDBRANCH 19 29 BRANCH 19 30 ATOM 30 O LIG 1 3.661 0.067 -2.827 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.215 -0.651 -3.308 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.520 -0.498 0.991 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.905 -1.489 1.938 0.00 0.00 +0.194 C BRANCH 33 34 ATOM 34 C LIG 1 -4.427 -1.688 1.934 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -4.834 -2.859 2.814 0.00 0.00 +0.040 C BRANCH 34 36 ATOM 36 O LIG 1 -5.067 -0.514 2.443 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -4.715 0.249 1.938 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 38 ATOM 38 C LIG 1 -3.618 1.150 -0.945 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -3.433 2.113 0.218 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -2.420 3.003 0.165 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -2.276 3.831 1.221 0.00 0.00 +0.133 A ATOM 42 C LIG 1 -3.099 3.807 2.322 0.00 0.00 +0.088 A ATOM 43 C LIG 1 -4.105 2.869 2.287 0.00 0.00 +0.133 A ATOM 44 N LIG 1 -4.295 2.011 1.257 0.00 0.00 -0.237 NA BRANCH 42 45 ATOM 45 C LIG 1 -2.920 4.688 3.422 0.00 0.00 +0.102 C ATOM 46 N LIG 1 -2.771 5.406 4.322 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 13