REMARK Name = BDB053493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.710 1.196 -0.903 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.745 1.678 -0.035 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.798 1.004 0.681 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.025 -0.005 -0.235 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 0.893 -0.696 0.698 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 0.409 -1.484 1.131 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 1.677 -1.129 0.192 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -1.243 0.442 0.610 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -2.432 1.074 -0.164 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 -2.972 0.185 -1.326 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -3.382 -1.235 -0.934 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -4.102 0.861 -2.111 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -3.494 1.666 0.809 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -4.242 0.734 1.732 0.00 0.00 -0.043 A ATOM 15 C LIG 1 -5.571 0.377 1.459 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -6.282 -0.486 2.304 0.00 0.00 +0.162 A ATOM 17 C LIG 1 -5.653 -1.007 3.451 0.00 0.00 +0.162 A ATOM 18 C LIG 1 -4.341 -0.627 3.745 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -3.647 0.241 2.897 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 -6.407 -1.857 4.222 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -5.768 -2.483 5.325 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 -7.569 -0.905 2.077 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.384 -0.169 1.165 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -8.342 -0.814 -0.219 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 -9.071 0.021 -1.261 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -10.433 0.185 -0.875 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 -11.158 0.968 -1.815 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 1.313 0.929 -2.295 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 2.208 -0.315 -2.458 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 4.231 0.706 -1.461 0.00 0.00 -0.315 N ATOM 31 H LIG 1 3.892 1.564 -1.875 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.375 -0.367 -1.470 0.00 0.00 +0.216 C ATOM 33 O LIG 1 3.509 -1.345 -0.733 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 5.247 0.858 -0.430 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 6.672 0.440 -0.872 0.00 0.00 -0.004 C ATOM 36 C LIG 1 7.104 1.251 -2.111 0.00 0.00 +0.014 C ATOM 37 C LIG 1 6.736 -1.058 -1.222 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 7.672 0.763 0.267 0.00 0.00 +0.115 C BRANCH 38 40 ATOM 39 C LIG 1 7.949 0.497 2.689 0.00 0.00 +0.400 C ATOM 40 N LIG 1 7.397 0.082 1.513 0.00 0.00 -0.281 N ATOM 41 H LIG 1 7.104 -0.886 1.517 0.00 0.00 +0.152 HD ATOM 42 O LIG 1 8.558 1.543 2.855 0.00 0.00 -0.226 OA BRANCH 39 43 ATOM 43 O LIG 1 7.732 -0.451 3.632 0.00 0.00 -0.451 OA BRANCH 43 45 ATOM 44 C LIG 1 9.704 -0.606 5.031 0.00 0.00 +0.048 C ATOM 45 C LIG 1 8.256 -0.163 4.936 0.00 0.00 +0.230 C ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 46 ATOM 46 C LIG 1 2.633 -0.547 -3.936 0.00 0.00 -0.005 C ATOM 47 C LIG 1 3.381 -1.875 -4.105 0.00 0.00 +0.008 C ATOM 48 C LIG 1 3.437 0.584 -4.578 0.00 0.00 +0.008 C ENDBRANCH 29 46 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 24