REMARK Name = BDB046327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 -2.935 -2.853 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.861 -2.498 -3.953 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.272 -2.336 -4.710 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.979 -3.125 -1.615 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 -1.386 -4.068 -0.645 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -1.286 -4.977 -1.098 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -2.051 -4.214 0.117 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.355 -1.835 -0.846 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -3.139 -0.754 -1.638 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 -4.515 -1.247 -2.183 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -5.227 -0.184 -3.026 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -5.477 -1.819 -1.140 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -3.138 0.611 -0.888 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -3.920 0.740 0.397 0.00 0.00 -0.043 A ATOM 15 C LIG 1 -5.094 1.501 0.431 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -5.830 1.613 1.612 0.00 0.00 +0.162 A ATOM 17 C LIG 1 -5.402 1.008 2.799 0.00 0.00 +0.162 A ATOM 18 C LIG 1 -4.211 0.281 2.777 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -3.475 0.157 1.590 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 -6.200 1.189 3.897 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -5.747 0.639 5.127 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 -6.963 2.385 1.575 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.131 1.571 1.409 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -8.931 2.085 0.215 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 -9.393 3.528 0.404 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -10.030 4.036 -0.769 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 -11.345 3.538 -0.970 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 0.128 -1.958 -2.701 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 1.232 -2.310 -1.681 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 2.696 -1.063 -0.170 0.00 0.00 -0.315 N ATOM 31 H LIG 1 2.617 -1.887 0.412 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.023 -1.030 -1.374 0.00 0.00 +0.216 C ATOM 33 O LIG 1 2.073 -0.071 -2.138 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 3.482 0.060 0.301 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 5.016 -0.096 0.106 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.354 -0.353 -1.374 0.00 0.00 +0.014 C ATOM 37 C LIG 1 5.528 -1.278 0.951 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 5.649 1.241 0.587 0.00 0.00 +0.153 C BRANCH 38 42 ATOM 39 C LIG 1 9.191 1.429 1.059 0.00 0.00 +0.083 A ATOM 40 N LIG 1 9.032 1.757 -0.261 0.00 0.00 -0.135 NA ATOM 41 N LIG 1 7.738 1.707 -0.547 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 7.093 1.318 0.564 0.00 0.00 -0.251 N ATOM 43 C LIG 1 7.956 1.151 1.605 0.00 0.00 +0.133 A BRANCH 39 44 ATOM 44 C LIG 1 10.536 1.417 1.686 0.00 0.00 +0.059 C BRANCH 44 45 ATOM 45 C LIG 1 11.132 2.813 1.880 0.00 0.00 +0.006 C BRANCH 45 47 ATOM 46 C LIG 1 11.078 4.979 3.166 0.00 0.00 +0.004 C ATOM 47 C LIG 1 10.402 3.633 2.947 0.00 0.00 -0.003 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 38 42 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 48 ATOM 48 C LIG 1 2.237 -3.429 -2.088 0.00 0.00 -0.005 C ATOM 49 C LIG 1 1.757 -4.827 -1.699 0.00 0.00 +0.008 C ATOM 50 C LIG 1 2.631 -3.404 -3.567 0.00 0.00 +0.008 C ENDBRANCH 29 48 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 25