REMARK Name = BDB046367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.469 -0.001 -0.485 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.295 -0.030 0.951 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.177 0.112 1.349 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.312 1.468 -0.908 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -1.137 1.941 -1.200 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.248 1.302 -0.343 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -2.041 1.380 1.017 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -1.063 1.309 1.281 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.272 0.837 -0.832 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.952 0.764 1.973 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -4.116 1.674 2.455 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.611 3.123 2.646 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -4.592 1.177 3.840 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -5.309 1.710 1.457 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -6.196 0.564 1.432 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -5.737 -0.694 1.342 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -6.781 -1.510 1.381 0.00 0.00 -0.132 NA ATOM 18 C LIG 1 -7.918 -0.751 1.483 0.00 0.00 +0.114 A ATOM 19 C LIG 1 -7.558 0.580 1.523 0.00 0.00 +0.136 A BRANCH 18 20 ATOM 20 C LIG 1 -9.282 -1.358 1.538 0.00 0.00 +0.111 C ATOM 21 C LIG 1 -10.020 -1.265 0.200 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -11.103 -2.345 0.260 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -10.703 -3.296 1.387 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -9.302 -2.865 1.812 0.00 0.00 +0.041 C BRANCH 20 25 ATOM 25 O LIG 1 -10.086 -0.708 2.537 0.00 0.00 -0.382 OA ATOM 26 H LIG 1 -9.602 -0.807 3.376 0.00 0.00 +0.211 HD ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.525 1.913 -2.713 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -1.384 0.536 -3.367 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -0.747 2.954 -3.528 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 1.867 -0.611 -0.810 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 1.986 -1.930 -0.152 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 1.484 -2.629 -0.700 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 1.480 -1.899 0.737 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 2.133 -0.759 -2.322 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 3.559 -1.258 -2.703 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 3.487 -2.125 -4.002 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.053 -1.345 -5.246 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.804 -2.857 -4.281 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 4.560 -0.079 -2.842 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 5.738 0.659 0.720 0.00 0.00 +0.162 A ATOM 41 C LIG 1 5.436 2.030 0.833 0.00 0.00 +0.162 A ATOM 42 C LIG 1 4.858 2.701 -0.250 0.00 0.00 +0.049 A ATOM 43 C LIG 1 4.580 2.023 -1.440 0.00 0.00 +0.007 A ATOM 44 C LIG 1 4.870 0.662 -1.562 0.00 0.00 -0.043 A ATOM 45 C LIG 1 5.463 -0.006 -0.480 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 5.734 2.618 2.039 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 5.590 4.028 2.134 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 6.305 0.074 1.825 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 6.565 -1.332 1.820 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 7.919 -1.646 1.181 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 9.080 -1.140 2.030 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 10.219 -1.499 4.059 0.00 0.00 +0.193 C ATOM 53 O LIG 1 9.181 -1.952 3.201 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 24