REMARK Name = BDB053325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.132 -0.777 -0.939 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.455 -0.635 -0.605 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -3.184 -0.040 -0.468 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.076 1.220 0.132 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.215 1.890 0.588 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -5.471 1.314 0.435 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -5.593 0.048 -0.138 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -4.634 -2.008 -1.218 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -3.539 -3.405 0.619 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -4.803 -3.124 -0.183 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -6.547 2.011 0.935 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.661 2.116 0.133 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -8.900 1.922 0.748 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -10.072 2.047 0.002 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -9.993 2.381 -1.346 0.00 0.00 +0.124 A ATOM 16 F LIG 1 -11.119 2.502 -2.062 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -8.765 2.598 -1.962 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -7.591 2.473 -1.218 0.00 0.00 +0.049 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.797 -0.297 -0.777 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -0.254 -0.677 0.600 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 1.149 -0.131 0.834 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 2.025 -0.664 -0.157 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.331 -0.262 -0.117 0.00 0.00 +0.121 A ATOM 24 C LIG 1 4.131 -0.779 -1.137 0.00 0.00 +0.046 A ATOM 25 C LIG 1 5.486 -0.451 -1.218 0.00 0.00 +0.007 A ATOM 26 C LIG 1 6.066 0.401 -0.271 0.00 0.00 -0.046 A ATOM 27 C LIG 1 5.258 0.921 0.748 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.901 0.591 0.827 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 7.533 0.757 -0.351 0.00 0.00 +0.052 C BRANCH 29 30 ATOM 30 C LIG 1 8.508 -0.161 0.426 0.00 0.00 +0.066 C ATOM 31 C LIG 1 8.238 -0.163 1.940 0.00 0.00 +0.023 C ATOM 32 C LIG 1 8.457 -1.613 -0.081 0.00 0.00 +0.023 C BRANCH 30 33 ATOM 33 C LIG 1 9.909 0.382 0.163 0.00 0.00 +0.311 C ATOM 34 O LIG 1 10.728 -0.063 -0.625 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 10.199 1.496 0.864 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 11.108 1.724 0.577 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14