REMARK Name = BDB000347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.403 -0.098 1.026 0.00 0.00 +0.025 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.716 -1.149 0.766 0.00 0.00 -0.003 C BRANCH 2 3 ATOM 3 C LIG 1 -0.854 -2.319 1.791 0.00 0.00 -0.014 C ATOM 4 C LIG 1 0.156 -3.447 1.565 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -0.859 -1.879 3.255 0.00 0.00 +0.007 C ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -2.059 -0.364 0.638 0.00 0.00 +0.039 C BRANCH 6 7 ATOM 7 C LIG 1 -3.220 -1.165 0.095 0.00 0.00 -0.043 A ATOM 8 C LIG 1 -4.329 -1.447 0.908 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -5.414 -2.184 0.415 0.00 0.00 +0.163 A ATOM 10 C LIG 1 -5.389 -2.651 -0.915 0.00 0.00 +0.162 A ATOM 11 C LIG 1 -4.286 -2.367 -1.725 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -3.212 -1.627 -1.225 0.00 0.00 +0.007 A BRANCH 10 13 ATOM 13 O LIG 1 -6.487 -3.369 -1.321 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -6.491 -3.870 -2.650 0.00 0.00 +0.277 C ENDBRANCH 10 13 BRANCH 9 15 ATOM 15 O LIG 1 -6.535 -2.507 1.139 0.00 0.00 -0.477 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.677 -1.990 2.449 0.00 0.00 +0.349 C BRANCH 16 17 ATOM 17 C LIG 1 -6.973 -0.500 2.546 0.00 0.00 +0.345 C ATOM 18 O LIG 1 -6.392 0.264 3.309 0.00 0.00 -0.247 OA BRANCH 17 19 ATOM 19 O LIG 1 -7.981 -0.144 1.702 0.00 0.00 -0.466 OA ATOM 20 C LIG 1 -8.301 1.246 1.726 0.00 0.00 +0.280 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 1.863 -0.584 0.864 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 N LIG 1 2.394 -0.999 2.166 0.00 0.00 -0.325 NA ATOM 23 H LIG 1 3.355 -1.328 2.064 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 2.429 -0.212 2.814 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 2.804 0.469 0.191 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 2.455 0.668 -1.185 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.547 1.016 -1.223 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.885 1.825 0.914 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 3.622 2.937 0.140 0.00 0.00 +0.074 C ATOM 30 C LIG 1 3.591 4.238 0.948 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 5.190 1.734 -1.276 0.00 0.00 -0.315 N ATOM 32 H LIG 1 4.343 1.397 -1.731 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.066 2.557 -0.180 0.00 0.00 +0.216 C ATOM 34 O LIG 1 6.023 2.936 0.488 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 6.472 1.267 -1.759 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 7.171 2.293 -2.650 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 7.150 3.541 -4.840 0.00 0.00 +0.004 C ATOM 38 C LIG 1 6.409 2.555 -3.951 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 19