REMARK Name = BDB038843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.385 -0.891 0.060 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -3.521 -1.384 -0.615 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.859 -2.741 -0.460 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -3.085 -3.578 0.354 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -1.988 -3.063 1.049 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.641 -1.719 0.906 0.00 0.00 +0.047 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.354 -0.521 -1.473 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -5.279 0.409 -0.920 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -5.993 1.192 -1.853 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -6.868 2.108 -1.409 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.840 1.073 -3.233 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.945 0.151 -3.749 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.207 -0.639 -2.874 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -5.506 0.581 0.655 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -5.303 1.985 1.291 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -6.424 1.623 2.284 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -6.953 0.634 1.225 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -3.433 -5.005 0.543 0.00 0.00 +0.337 C ATOM 19 O LIG 1 -3.338 -5.578 1.613 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.820 -5.612 -0.599 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -3.695 -5.084 -1.408 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 4 18 BRANCH 1 22 ATOM 22 O LIG 1 -2.088 0.440 -0.040 0.00 0.00 -0.488 OA BRANCH 22 26 ATOM 23 C LIG 1 1.403 0.088 -0.590 0.00 0.00 +0.105 C ATOM 24 C LIG 1 0.991 0.114 -2.068 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -0.519 -0.052 -1.992 0.00 0.00 +0.077 C ATOM 26 C LIG 1 -0.914 0.801 -0.772 0.00 0.00 +0.178 C ATOM 27 C LIG 1 0.334 0.934 0.110 0.00 0.00 +0.069 C BRANCH 23 29 ATOM 28 C LIG 1 3.420 0.375 0.804 0.00 0.00 +0.231 C ATOM 29 N LIG 1 2.741 0.600 -0.380 0.00 0.00 -0.309 N ATOM 30 H LIG 1 3.025 1.367 -0.981 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 2.955 -0.344 1.685 0.00 0.00 -0.274 OA BRANCH 28 34 ATOM 32 C LIG 1 5.058 1.610 3.284 0.00 0.00 +0.105 C ATOM 33 N LIG 1 5.496 0.829 2.138 0.00 0.00 -0.294 NA ATOM 34 C LIG 1 4.754 1.146 0.901 0.00 0.00 +0.143 C ATOM 35 C LIG 1 5.722 0.779 -0.238 0.00 0.00 +0.036 C ATOM 36 C LIG 1 7.032 0.357 0.452 0.00 0.00 -0.020 C ATOM 37 C LIG 1 8.266 0.851 -0.305 0.00 0.00 +0.012 C ATOM 38 C LIG 1 7.098 -1.177 0.579 0.00 0.00 +0.012 C ATOM 39 C LIG 1 6.910 1.024 1.826 0.00 0.00 +0.091 C ENDBRANCH 28 34 ENDBRANCH 23 29 BRANCH 24 40 ATOM 40 O LIG 1 1.323 1.377 -2.651 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.039 1.349 -3.582 0.00 0.00 +0.210 HD ENDBRANCH 24 40 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9