REMARK Name = BDB052795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.480 -1.120 3.154 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.536 0.024 2.920 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -1.939 -0.371 3.429 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.890 -0.896 4.859 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.986 -2.043 4.971 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.310 -2.800 4.363 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.379 -1.659 4.592 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.589 0.440 1.451 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -0.079 1.687 1.057 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.150 2.096 -0.281 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.727 1.271 -1.250 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -1.210 0.018 -0.872 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.136 -0.395 0.465 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -0.765 1.805 -2.510 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.369 1.039 -3.559 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 -2.846 1.106 -3.456 0.00 0.00 +0.175 A ATOM 17 O LIG 1 -3.523 0.018 -3.913 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 -4.880 0.207 -3.733 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 -5.011 1.417 -3.166 0.00 0.00 +0.118 A ATOM 20 C LIG 1 -3.748 2.029 -2.980 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 -6.318 1.942 -2.818 0.00 0.00 +0.060 A ATOM 22 C LIG 1 -7.074 2.715 -3.710 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 -6.484 3.145 -5.280 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -8.349 3.157 -3.329 0.00 0.00 +0.142 A ATOM 25 F LIG 1 -9.091 3.893 -4.169 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -8.872 2.855 -2.075 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -8.121 2.097 -1.182 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -6.856 1.648 -1.557 0.00 0.00 +0.134 A ATOM 29 F LIG 1 -6.154 0.922 -0.673 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 2.890 -1.538 2.535 0.00 0.00 -0.294 N ATOM 31 C LIG 1 1.929 -0.627 3.001 0.00 0.00 +0.221 C ATOM 32 O LIG 1 2.215 0.510 3.390 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 4.324 -1.244 2.552 0.00 0.00 +0.077 C ATOM 34 C LIG 1 5.008 -0.505 3.674 0.00 0.00 +0.024 C ATOM 35 C LIG 1 4.917 0.119 2.301 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 2.522 -2.770 1.810 0.00 0.00 +0.144 C BRANCH 36 39 ATOM 37 C LIG 1 2.185 -1.189 -1.692 0.00 0.00 -0.030 A ATOM 38 C LIG 1 2.495 -1.382 -0.334 0.00 0.00 +0.011 A ATOM 39 C LIG 1 2.118 -2.550 0.362 0.00 0.00 -0.012 A ATOM 40 C LIG 1 1.426 -3.541 -0.357 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 0.939 -5.028 0.379 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 1.116 -3.362 -1.712 0.00 0.00 +0.020 A ATOM 43 C LIG 1 1.492 -2.194 -2.379 0.00 0.00 +0.006 A BRANCH 37 44 ATOM 44 C LIG 1 2.648 0.063 -2.399 0.00 0.00 +0.142 C BRANCH 44 46 ATOM 45 C LIG 1 5.074 0.388 -2.171 0.00 0.00 +0.400 C ATOM 46 N LIG 1 4.005 -0.095 -2.859 0.00 0.00 -0.277 N ATOM 47 H LIG 1 4.218 -0.752 -3.593 0.00 0.00 +0.152 HD ATOM 48 O LIG 1 5.026 1.085 -1.171 0.00 0.00 -0.226 OA BRANCH 45 50 ATOM 49 C LIG 1 7.412 0.393 -2.126 0.00 0.00 +0.282 C ATOM 50 O LIG 1 6.212 -0.042 -2.776 0.00 0.00 -0.454 OA ENDBRANCH 45 50 ENDBRANCH 44 46 ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 12