REMARK Name = BDB023515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.171 1.875 0.366 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.047 2.198 1.156 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.119 1.461 1.006 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.403 1.649 1.677 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.271 0.721 1.150 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.639 -0.182 0.172 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.621 2.494 2.524 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.250 0.412 0.107 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.824 0.115 -0.702 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.741 -0.855 -1.621 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.019 0.835 -0.579 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.418 -0.137 -1.153 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.313 0.966 -2.027 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.058 1.028 -3.208 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.934 -0.004 -3.530 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.863 0.081 -4.975 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.072 -1.096 -2.682 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.327 -1.156 -1.500 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.467 2.688 0.480 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.522 3.692 -0.684 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 6.611 -2.010 0.301 0.00 0.00 +0.104 C ATOM 22 N LIG 1 5.704 -0.900 0.006 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 4.760 -0.650 1.100 0.00 0.00 +0.084 C ATOM 24 C LIG 1 4.793 0.766 1.685 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.812 1.895 0.627 0.00 0.00 +0.027 C ATOM 26 C LIG 1 5.486 1.445 -0.683 0.00 0.00 +0.022 C ATOM 27 C LIG 1 6.444 0.279 -0.446 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 3.384 3.515 1.661 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.363 2.930 2.438 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.634 -1.452 0.827 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.866 -2.492 0.224 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.269 -3.847 0.786 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -2.671 -4.058 1.336 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -1.505 -3.977 2.280 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -0.611 -5.006 0.078 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -1.165 -5.122 -1.226 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -0.768 -5.913 -1.630 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -3.619 0.522 1.662 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -4.694 1.179 0.821 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -5.663 0.375 0.308 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -6.602 0.951 -0.479 0.00 0.00 +0.130 A ATOM 42 C LIG 1 -6.644 2.305 -0.768 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -5.660 3.122 -0.215 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -4.675 2.554 0.591 0.00 0.00 +0.026 A BRANCH 42 45 ATOM 45 C LIG 1 -7.667 2.835 -1.609 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -8.503 3.272 -2.286 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12