REMARK Name = BDB053597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.093 0.429 0.100 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.645 0.925 -0.281 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.425 -0.176 -0.211 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.792 0.336 -0.370 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.825 -0.408 0.191 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.614 -1.501 0.720 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 1.950 1.602 -1.083 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.897 1.757 -2.169 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.531 1.683 -1.622 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.247 0.139 0.074 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.842 -0.256 -1.288 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.143 -0.994 -0.983 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.959 -1.576 0.430 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.199 -0.452 1.133 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.220 -2.841 0.442 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 5.445 -3.332 -0.429 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.210 -2.668 0.411 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.400 -2.009 -1.945 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.479 -1.578 -2.812 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.536 -0.854 -0.671 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -2.486 -2.189 -0.166 0.00 0.00 -0.009 A ATOM 22 C LIG 1 -2.898 -3.261 -0.994 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -3.352 -3.047 -2.284 0.00 0.00 +0.124 A ATOM 24 F LIG 1 -3.735 -4.085 -3.037 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -3.417 -1.769 -2.795 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.015 -0.693 -2.000 0.00 0.00 +0.010 A BRANCH 21 27 ATOM 27 C LIG 1 -2.043 -2.585 1.181 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -0.751 -3.095 1.392 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -0.323 -3.486 2.668 0.00 0.00 -0.050 A ATOM 30 C LIG 1 1.065 -4.016 2.882 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.214 -3.397 3.742 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -2.510 -2.922 3.545 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.923 -2.525 2.272 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -2.120 0.217 1.519 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.380 -0.353 1.780 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -3.160 1.565 -0.083 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -2.955 2.803 0.810 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -4.056 3.858 0.639 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.167 4.446 -0.769 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -2.451 6.089 -0.754 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -2.908 4.858 -1.298 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12