REMARK Name = BDB046408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.751 0.025 -1.585 0.00 0.00 -0.472 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.913 0.822 -0.846 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -2.754 0.036 -0.638 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.635 -0.853 0.460 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.699 -0.805 1.371 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -4.822 -0.013 1.247 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -5.600 -0.319 2.397 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -4.981 -1.229 3.168 0.00 0.00 -0.073 NA ATOM 9 O LIG 1 -3.803 -1.539 2.514 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -4.947 0.804 0.115 0.00 0.00 +0.021 A BRANCH 7 11 ATOM 11 C LIG 1 -6.918 0.262 2.768 0.00 0.00 +0.438 C ATOM 12 F LIG 1 -6.786 1.506 3.304 0.00 0.00 -0.164 F ATOM 13 F LIG 1 -7.733 0.401 1.686 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -7.608 -0.481 3.673 0.00 0.00 -0.164 F ENDBRANCH 7 11 BRANCH 2 15 ATOM 15 C LIG 1 -4.148 1.627 -2.109 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 16 C LIG 1 -4.812 3.923 -1.185 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -3.814 3.119 -2.005 0.00 0.00 +0.001 C ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 4 18 ATOM 18 C LIG 1 -1.506 -1.835 0.628 0.00 0.00 +0.042 C BRANCH 18 19 ATOM 19 C LIG 1 -1.606 -3.007 -0.350 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -0.469 -3.997 -0.145 0.00 0.00 +0.004 C ENDBRANCH 18 19 ENDBRANCH 4 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.829 1.121 -1.451 0.00 0.00 +0.311 C BRANCH 21 22 ATOM 22 C LIG 1 0.505 0.605 -0.930 0.00 0.00 +0.004 A ATOM 23 C LIG 1 1.229 -0.358 -1.649 0.00 0.00 +0.008 A ATOM 24 C LIG 1 2.462 -0.815 -1.180 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.991 -0.322 0.018 0.00 0.00 -0.047 A ATOM 26 C LIG 1 2.272 0.640 0.737 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.038 1.099 0.271 0.00 0.00 +0.008 A BRANCH 25 28 ATOM 28 C LIG 1 4.331 -0.804 0.520 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 5.471 0.081 0.017 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 6.798 -0.401 0.541 0.00 0.00 +0.042 A ATOM 31 N LIG 1 7.145 0.001 1.788 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 8.326 -0.440 2.276 0.00 0.00 +0.111 A ATOM 33 C LIG 1 9.184 -1.273 1.580 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.811 -1.681 0.305 0.00 0.00 +0.003 A ATOM 35 C LIG 1 7.601 -1.243 -0.225 0.00 0.00 +0.023 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 -0.628 1.857 -2.801 0.00 0.00 +0.351 C ATOM 37 O LIG 1 -1.293 1.674 -3.812 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 0.351 2.802 -2.782 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 0.882 2.820 -1.961 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 13