REMARK Name = BDB029134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.553 -4.792 -0.624 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.952 -3.334 -0.589 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.063 -2.975 0.183 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.818 -3.974 0.928 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.529 -1.647 0.245 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.537 -1.305 0.857 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.709 -0.710 -0.498 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.729 0.704 -0.689 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.677 0.996 -1.547 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.036 -0.179 -1.864 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.647 -1.215 -1.211 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.223 -2.497 -1.277 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.603 1.726 -0.129 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.104 2.760 -0.931 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.964 3.722 -0.379 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.332 3.670 0.966 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.816 2.649 1.767 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -6.240 2.558 3.439 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.955 1.688 1.228 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -6.457 4.796 -1.254 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.840 5.846 -1.389 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.613 4.514 -1.929 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.133 3.657 -1.797 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.011 5.239 -2.502 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.196 4.602 1.485 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.285 4.415 2.437 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -0.908 -0.316 -2.772 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.435 -0.271 -2.066 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.575 -1.171 -1.028 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.255 -1.701 -0.774 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.310 0.498 -2.455 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.688 -1.329 -0.162 0.00 0.00 +0.060 A ATOM 33 C LIG 1 1.540 -2.078 1.009 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 0.045 -2.834 1.430 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 2.635 -2.187 1.850 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.523 -2.890 2.990 0.00 0.00 -0.182 F ATOM 37 N LIG 1 3.839 -1.623 1.609 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.003 -0.918 0.472 0.00 0.00 +0.126 A ATOM 39 C LIG 1 2.941 -0.772 -0.430 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.261 -0.386 0.164 0.00 0.00 -0.310 N ATOM 41 C LIG 1 6.386 -0.787 1.055 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.797 -2.239 0.769 0.00 0.00 +0.029 C ATOM 43 C LIG 1 7.624 0.129 0.800 0.00 0.00 +0.106 C ATOM 44 N LIG 1 7.383 1.566 1.076 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 8.355 2.390 0.360 0.00 0.00 +0.105 C ATOM 46 C LIG 1 5.990 1.946 0.757 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.277 1.034 -0.271 0.00 0.00 +0.122 C ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7