REMARK Name = BDB011972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.012 1.605 -0.452 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.484 1.763 -0.283 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.994 2.859 -0.560 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.250 0.678 0.161 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.764 -0.658 0.517 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.426 -1.308 0.074 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.585 -2.695 0.342 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.288 -3.430 1.149 0.00 0.00 +0.057 A ATOM 9 C LIG 1 1.354 -2.753 1.716 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.475 -0.726 -0.709 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.836 -1.065 -0.618 0.00 0.00 +0.221 C ATOM 12 O LIG 1 -3.619 -0.874 -1.554 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 1.578 -1.411 1.397 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.206 0.484 -1.453 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.459 3.592 -0.143 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.576 2.872 -0.927 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.981 3.406 -1.554 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.946 3.148 0.898 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.747 5.021 -0.665 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -1.697 5.958 -0.065 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -4.525 6.715 -0.701 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -4.139 5.368 -0.324 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -4.280 5.217 0.678 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 8 24 ATOM 24 C LIG 1 0.062 -4.896 1.434 0.00 0.00 +0.417 C ATOM 25 F LIG 1 -0.705 -5.523 0.503 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.230 -5.598 1.485 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.541 -5.098 2.636 0.00 0.00 -0.166 F ENDBRANCH 8 24 BRANCH 4 28 ATOM 28 C LIG 1 2.695 1.012 0.346 0.00 0.00 +0.150 C BRANCH 28 29 ATOM 29 C LIG 1 3.755 0.048 -0.198 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.658 -0.534 -1.503 0.00 0.00 +0.005 A ATOM 31 C LIG 1 4.635 -1.486 -1.870 0.00 0.00 +0.071 A ATOM 32 C LIG 1 4.551 -2.123 -3.101 0.00 0.00 +0.028 A ATOM 33 C LIG 1 3.543 -1.827 -4.018 0.00 0.00 +0.002 A ATOM 34 C LIG 1 2.608 -0.855 -3.707 0.00 0.00 +0.001 A ATOM 35 N LIG 1 5.672 -1.798 -1.090 0.00 0.00 -0.255 NA ATOM 36 C LIG 1 5.804 -1.140 0.080 0.00 0.00 +0.115 A ATOM 37 C LIG 1 2.674 -0.210 -2.471 0.00 0.00 +0.010 A ATOM 38 C LIG 1 4.906 -0.210 0.601 0.00 0.00 -0.021 A BRANCH 38 39 ATOM 39 C LIG 1 5.206 0.533 1.895 0.00 0.00 +0.021 C ATOM 40 C LIG 1 4.698 0.005 3.218 0.00 0.00 +0.009 C ATOM 41 C LIG 1 6.167 0.009 2.940 0.00 0.00 +0.009 C ENDBRANCH 38 39 ENDBRANCH 28 29 ENDBRANCH 4 28 BRANCH 11 42 ATOM 42 C LIG 1 -3.390 -1.414 0.760 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -4.682 -2.214 0.665 0.00 0.00 +0.175 C BRANCH 43 44 ATOM 44 S LIG 1 -4.343 -3.929 0.315 0.00 0.00 -0.033 S ATOM 45 O LIG 1 -3.721 -4.026 -0.990 0.00 0.00 -0.175 OA ATOM 46 O LIG 1 -3.682 -4.484 1.481 0.00 0.00 -0.175 OA ATOM 47 C LIG 1 -5.962 -4.653 0.207 0.00 0.00 +0.194 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 11 42 TORSDOF 10