REMARK Name = BDB061251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.239 -2.053 -1.071 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.047 -1.506 -0.052 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -3.759 -2.329 0.830 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -4.572 -1.679 1.884 0.00 0.00 +0.197 A ATOM 5 C LIG 1 -4.494 -0.210 1.968 0.00 0.00 +0.098 A ATOM 6 C LIG 1 -3.788 0.466 1.056 0.00 0.00 +0.139 A ATOM 7 O LIG 1 -5.288 -2.276 2.676 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 -3.675 -3.719 0.684 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -2.888 -4.280 -0.323 0.00 0.00 +0.092 A ATOM 10 O LIG 1 -3.101 -0.134 0.019 0.00 0.00 -0.454 OA ATOM 11 C LIG 1 -2.176 -3.447 -1.187 0.00 0.00 +0.128 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.656 1.937 1.088 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -2.434 2.534 0.735 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -2.287 3.923 0.744 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.362 4.726 1.101 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -4.585 4.163 1.445 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.731 2.772 1.435 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -3.175 6.075 1.099 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -3.985 6.504 1.421 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 6 12 BRANCH 8 20 ATOM 20 O LIG 1 -4.350 -4.555 1.527 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 -4.290 -5.475 1.229 0.00 0.00 +0.292 HD ENDBRANCH 8 20 BRANCH 11 22 ATOM 22 O LIG 1 -1.395 -3.997 -2.166 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -1.476 -4.965 -2.144 0.00 0.00 +0.292 HD ENDBRANCH 11 22 BRANCH 1 24 ATOM 24 C LIG 1 -1.461 -1.148 -2.009 0.00 0.00 +0.127 C BRANCH 24 30 ATOM 25 O LIG 1 4.381 0.376 -3.016 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 3.909 0.180 -1.899 0.00 0.00 +0.247 C ATOM 27 N LIG 1 2.546 0.075 -1.652 0.00 0.00 -0.295 N ATOM 28 C LIG 1 1.960 -0.535 -0.453 0.00 0.00 +0.123 C ATOM 29 C LIG 1 0.644 -1.271 -0.769 0.00 0.00 +0.104 C ATOM 30 N LIG 1 -0.386 -0.386 -1.349 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 0.196 0.622 -2.264 0.00 0.00 +0.104 C ATOM 32 C LIG 1 1.621 0.317 -2.759 0.00 0.00 +0.123 C BRANCH 26 33 ATOM 33 C LIG 1 4.850 0.047 -0.763 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.713 0.843 0.380 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.625 0.716 1.440 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.681 -0.204 1.322 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.826 -0.981 0.172 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.917 -0.849 -0.876 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 5.503 1.584 2.668 0.00 0.00 +0.417 C ATOM 40 F LIG 1 4.229 2.006 2.900 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.262 2.710 2.585 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.897 0.948 3.807 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 26 33 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 8