REMARK Name = BDB046368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.016 -0.218 1.011 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.875 -1.335 1.049 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.159 -1.456 1.971 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.646 -0.170 -0.395 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.574 -1.377 -0.660 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.823 -1.318 0.225 0.00 0.00 +0.216 C ATOM 7 N LIG 1 3.652 -0.236 0.037 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.425 0.450 -0.669 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.056 -2.180 1.069 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 4.875 -0.053 0.793 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 6.162 -0.538 0.071 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.079 -2.043 -0.242 0.00 0.00 +0.014 C ATOM 13 C LIG 1 6.339 0.237 -1.249 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 7.340 -0.254 1.047 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 8.664 -0.590 0.575 0.00 0.00 -0.251 N ATOM 16 N LIG 1 9.385 0.304 -0.122 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 10.570 -0.237 -0.358 0.00 0.00 -0.132 NA ATOM 18 C LIG 1 10.602 -1.483 0.223 0.00 0.00 +0.111 A ATOM 19 C LIG 1 9.387 -1.717 0.832 0.00 0.00 +0.136 A BRANCH 18 20 ATOM 20 C LIG 1 11.847 -2.304 0.132 0.00 0.00 +0.163 C ATOM 21 C LIG 1 11.799 -3.607 0.916 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 12.979 -1.564 0.602 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 12.866 -0.660 0.250 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 1.938 -1.610 -2.155 0.00 0.00 -0.005 C ATOM 25 C LIG 1 2.156 -0.344 -2.990 0.00 0.00 +0.008 C ATOM 26 C LIG 1 0.851 -2.461 -2.832 0.00 0.00 +0.008 C ENDBRANCH 5 24 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 -0.747 1.077 1.431 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 0.162 2.211 1.650 0.00 0.00 -0.325 NA ATOM 29 H LIG 1 0.945 1.927 2.239 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 0.558 2.525 0.766 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -1.855 1.474 0.424 0.00 0.00 +0.025 C BRANCH 31 32 ATOM 32 C LIG 1 -2.763 2.665 0.854 0.00 0.00 -0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -3.664 3.178 -0.323 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -4.447 4.444 0.061 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -2.862 3.500 -1.594 0.00 0.00 +0.007 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -3.555 2.360 2.162 0.00 0.00 +0.039 C BRANCH 36 41 ATOM 37 C LIG 1 -6.563 0.077 1.485 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -6.161 -1.114 2.115 0.00 0.00 +0.162 A ATOM 39 C LIG 1 -4.922 -1.161 2.758 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -4.087 -0.038 2.773 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -4.470 1.153 2.146 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -5.727 1.203 1.528 0.00 0.00 +0.053 A BRANCH 38 43 ATOM 43 O LIG 1 -7.041 -2.164 2.039 0.00 0.00 -0.491 OA ATOM 44 C LIG 1 -6.676 -3.375 2.685 0.00 0.00 +0.277 C ENDBRANCH 38 43 BRANCH 37 45 ATOM 45 O LIG 1 -7.793 0.062 0.873 0.00 0.00 -0.488 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.028 1.061 -0.118 0.00 0.00 +0.231 C BRANCH 46 47 ATOM 47 C LIG 1 -9.257 0.648 -0.920 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 -9.530 1.622 -2.060 0.00 0.00 +0.163 C BRANCH 48 50 ATOM 49 C LIG 1 -10.720 0.198 -3.552 0.00 0.00 +0.193 C ATOM 50 O LIG 1 -10.765 1.347 -2.719 0.00 0.00 -0.383 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 41 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 24