REMARK Name = BDB017873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.166 0.124 0.041 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.399 1.163 0.594 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.018 1.082 0.519 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.027 2.059 0.963 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.221 1.601 0.564 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.156 0.227 0.026 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.295 3.075 1.576 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.349 0.012 -0.060 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.087 -1.011 -0.640 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.486 -0.955 -0.577 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.824 0.160 -1.359 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.343 0.957 -2.422 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.952 0.935 -3.680 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.056 0.118 -3.899 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.817 0.101 -5.440 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.551 -0.678 -2.872 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.938 -0.657 -1.615 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.310 0.085 -1.304 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.694 0.153 0.099 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.221 -0.987 0.980 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 6.131 1.382 0.689 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 7.102 1.371 0.721 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.796 -0.590 1.022 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.387 -1.956 1.104 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -1.347 -2.716 2.001 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -1.434 -4.220 1.810 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -2.579 -3.349 1.382 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -1.460 -2.191 3.412 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -2.211 -0.983 3.405 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -1.748 -0.423 2.748 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -1.419 2.188 1.152 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -2.562 2.394 0.188 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -3.741 1.621 0.179 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.720 1.824 -0.806 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -4.544 2.815 -1.766 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 -5.742 3.054 -2.977 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.403 3.611 -1.757 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.419 3.401 -0.789 0.00 0.00 +0.007 A BRANCH 33 39 ATOM 39 C LIG 1 -4.002 0.512 1.120 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -4.390 -0.596 0.803 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.789 0.881 2.391 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -3.810 0.046 2.921 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12