REMARK Name = BDB058807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.111 -0.380 1.317 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.822 0.252 0.279 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -2.132 0.648 -0.867 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.760 0.402 -0.982 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.054 -0.233 0.041 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.733 -0.622 1.193 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.382 -2.023 2.681 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.792 -0.820 2.541 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -4.054 -2.302 3.971 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.840 -3.294 4.645 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.968 -1.361 4.287 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -5.099 -0.703 3.577 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -3.378 -3.157 1.690 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -4.718 -4.452 -0.007 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -4.739 -3.321 1.010 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -4.161 0.457 0.500 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.992 0.797 -0.616 0.00 0.00 +0.267 C BRANCH 17 18 ATOM 18 C LIG 1 -5.085 2.284 -0.844 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -5.308 2.771 -2.135 0.00 0.00 +0.130 A ATOM 20 F LIG 1 -5.402 1.915 -3.162 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -5.430 4.135 -2.386 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.340 5.041 -1.331 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -5.132 4.575 -0.033 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -5.011 3.204 0.212 0.00 0.00 +0.010 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 25 ATOM 25 O LIG 1 1.277 -0.409 -0.212 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 2.059 -1.033 0.804 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 3.489 -1.093 0.326 0.00 0.00 -0.010 A ATOM 28 C LIG 1 4.231 0.085 0.160 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.573 0.060 -0.288 0.00 0.00 +0.042 A ATOM 30 C LIG 1 6.175 -1.180 -0.576 0.00 0.00 +0.075 A ATOM 31 N LIG 1 7.441 -1.289 -1.006 0.00 0.00 -0.242 NA ATOM 32 C LIG 1 8.184 -0.161 -1.171 0.00 0.00 +0.148 A ATOM 33 C LIG 1 7.667 1.107 -0.915 0.00 0.00 +0.078 A ATOM 34 C LIG 1 5.428 -2.338 -0.412 0.00 0.00 +0.029 A ATOM 35 C LIG 1 6.354 1.223 -0.469 0.00 0.00 +0.131 A ATOM 36 C LIG 1 4.102 -2.310 0.031 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 9.617 -0.276 -1.673 0.00 0.00 +0.434 C ATOM 38 F LIG 1 10.492 0.451 -0.915 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.761 0.200 -2.944 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.112 -1.545 -1.689 0.00 0.00 -0.164 F ENDBRANCH 32 37 BRANCH 35 41 ATOM 41 O LIG 1 5.741 2.418 -0.178 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 6.478 3.614 -0.397 0.00 0.00 +0.277 C ENDBRANCH 35 41 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 13