REMARK Name = BDB040144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.683 -0.638 -0.350 0.00 0.00 -0.043 A ATOM 2 C LIG 1 3.919 -0.039 -1.612 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.868 0.452 -2.413 0.00 0.00 +0.060 A ATOM 4 C LIG 1 1.574 0.322 -1.919 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.273 0.737 -2.525 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.714 0.328 -1.534 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.101 -0.269 -0.426 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.569 -0.727 0.600 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.344 -0.269 -0.684 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.365 -0.755 0.114 0.00 0.00 +0.017 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 6.928 -0.599 1.825 0.00 0.00 -0.011 C ATOM 12 C LIG 1 5.894 -0.102 0.793 0.00 0.00 +0.011 C ATOM 13 C LIG 1 4.825 -1.167 0.503 0.00 0.00 +0.019 C ATOM 14 C LIG 1 5.458 -2.428 -0.118 0.00 0.00 +0.008 C ATOM 15 C LIG 1 6.902 -2.664 0.333 0.00 0.00 +0.001 C ATOM 16 C LIG 1 7.157 -2.123 1.734 0.00 0.00 +0.003 C BRANCH 11 18 ATOM 17 C LIG 1 8.125 1.664 1.916 0.00 0.00 +0.004 C ATOM 18 C LIG 1 8.263 0.163 1.704 0.00 0.00 +0.000 C ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 C LIG 1 -2.108 0.530 -1.727 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -3.058 0.098 -0.787 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -4.455 0.273 -0.947 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -4.866 0.943 -2.112 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.949 1.383 -3.065 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.584 1.174 -2.875 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -5.511 -0.248 0.192 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -6.901 -0.770 -0.337 0.00 0.00 +0.087 C ATOM 27 C LIG 1 -6.293 -2.188 -0.394 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -5.763 -2.537 -1.589 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -7.125 -3.190 -0.036 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -5.283 -1.731 0.678 0.00 0.00 +0.087 C BRANCH 25 31 ATOM 31 C LIG 1 -5.542 0.830 1.297 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -6.601 0.671 2.332 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.730 1.443 2.439 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -8.130 2.537 1.597 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -8.419 0.965 3.509 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -7.761 -0.037 4.040 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.614 -0.217 3.306 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 21 25 ENDBRANCH 6 19 BRANCH 3 38 ATOM 38 C LIG 1 3.124 1.088 -3.753 0.00 0.00 +0.418 C ATOM 39 F LIG 1 2.647 2.362 -3.816 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.441 1.161 -4.087 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.513 0.415 -4.766 0.00 0.00 -0.166 F ENDBRANCH 3 38 TORSDOF 7