REMARK Name = BDB017865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.488 0.451 1.573 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.270 -0.650 0.975 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.434 0.074 0.352 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.339 1.437 0.601 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.272 2.352 0.142 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.365 1.884 -0.618 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.464 0.491 -0.856 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.502 -0.402 -0.372 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.622 -1.710 -0.632 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.131 1.674 1.398 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.206 2.764 1.816 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.764 -1.645 2.044 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.701 -3.035 1.824 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.165 -3.941 2.784 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.705 -3.470 3.977 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.271 -4.585 5.159 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.790 -2.102 4.218 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.327 -1.197 3.259 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.403 2.887 -1.134 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -5.268 3.384 0.032 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 -3.693 4.031 -1.648 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 -2.942 3.698 -2.170 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 -5.301 2.384 -2.299 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 -6.284 1.430 -1.902 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 -7.004 1.918 -1.464 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 6 19 BRANCH 1 26 ATOM 26 C LIG 1 1.682 0.267 2.380 0.00 0.00 +0.146 C BRANCH 26 30 ATOM 27 C LIG 1 5.353 0.499 0.117 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.938 -0.719 0.656 0.00 0.00 +0.017 A ATOM 29 C LIG 1 3.750 -0.793 1.388 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.963 0.349 1.589 0.00 0.00 -0.030 A ATOM 31 C LIG 1 3.395 1.570 1.049 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.581 1.643 0.314 0.00 0.00 +0.017 A BRANCH 27 34 ATOM 33 C LIG 1 7.573 0.617 -1.292 0.00 0.00 +0.009 C ATOM 34 C LIG 1 6.561 0.568 -0.648 0.00 0.00 -0.070 C ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 O LIG 1 0.553 -1.341 0.032 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 0.910 -0.637 -1.157 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 1.784 -1.499 -2.056 0.00 0.00 +0.017 C ATOM 38 C LIG 1 2.609 -2.636 -1.478 0.00 0.00 +0.012 C ATOM 39 C LIG 1 1.375 -2.946 -2.276 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 2.325 -0.762 -3.256 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 3.110 0.343 -2.837 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 3.764 0.001 -2.200 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13