REMARK Name = BDB020025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 -0.486 0.173 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.633 0.102 -0.964 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.865 0.769 -0.886 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.537 0.790 0.347 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.001 0.172 1.490 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.755 -0.462 1.391 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.456 1.406 -2.072 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.906 2.535 -2.709 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.471 3.086 -3.832 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.604 2.534 -4.314 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -4.222 1.442 -3.742 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.640 0.876 -2.614 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.645 3.198 -2.165 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -0.716 3.495 -0.835 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.330 4.378 -2.777 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.471 2.417 -2.306 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.157 -0.661 -0.793 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.951 0.203 -1.275 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.260 -1.160 0.124 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.503 -2.083 0.892 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.537 -1.107 -0.829 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.419 -1.005 2.394 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.303 -0.293 1.694 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.124 1.080 1.859 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.940 1.770 2.671 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.112 1.761 1.193 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.260 1.068 0.333 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.420 -0.314 0.126 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.454 -0.980 0.814 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.991 -1.086 -2.271 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.194 0.189 -3.060 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.375 -0.684 -2.735 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.762 0.168 2.797 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 N LIG 1 -3.916 -0.705 2.746 0.00 0.00 -0.298 N ATOM 35 C LIG 1 -5.165 -0.373 2.279 0.00 0.00 +0.178 C ATOM 36 N LIG 1 -5.666 0.797 2.125 0.00 0.00 -0.272 NA ATOM 37 H LIG 1 -4.993 1.498 2.429 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 -5.831 -1.547 2.016 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -7.271 -1.598 1.923 0.00 0.00 +0.132 C ATOM 40 C LIG 1 -5.123 -2.698 2.562 0.00 0.00 +0.126 C ATOM 41 C LIG 1 -3.700 -2.155 2.720 0.00 0.00 +0.127 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8