REMARK Name = BDB043377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.067 3.511 -0.953 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.647 2.333 -1.003 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.254 1.556 -0.476 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.185 4.483 -1.658 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.758 2.076 -1.918 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.172 1.708 -3.301 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.134 1.516 -4.496 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.305 2.509 -4.516 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.179 2.325 -5.755 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.673 0.887 -5.883 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.514 -0.105 -5.881 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.620 0.064 -4.652 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.687 0.998 -1.283 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.960 -0.218 -1.066 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.638 -0.516 -1.937 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.289 1.491 0.046 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.150 0.534 0.903 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -3.310 -0.265 1.907 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -2.445 -1.184 1.371 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -2.208 -1.043 0.386 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.405 -0.078 3.119 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.517 -1.938 2.189 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -2.174 -3.038 3.024 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -2.854 -4.104 2.156 0.00 0.00 +0.085 C BRANCH 24 25 ATOM 25 N LIG 1 -3.276 -5.299 2.914 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 -3.819 -6.304 1.997 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -4.272 -4.974 3.940 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -5.290 -0.285 0.241 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -4.893 -1.442 -0.674 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -6.274 0.633 -0.494 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.171 3.493 0.126 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 1.347 2.149 0.605 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 1.821 2.058 1.955 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.348 1.827 2.052 0.00 0.00 +0.245 C ATOM 35 N LIG 1 3.928 0.679 1.518 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.358 0.472 1.758 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.734 -1.003 1.685 0.00 0.00 +0.050 C ATOM 38 C LIG 1 5.400 -1.604 0.313 0.00 0.00 +0.124 C ATOM 39 C LIG 1 4.250 -0.863 -0.383 0.00 0.00 +0.050 C ATOM 40 C LIG 1 3.271 -0.280 0.628 0.00 0.00 +0.110 C ATOM 41 O LIG 1 4.043 2.682 2.615 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 6.596 -1.560 -0.478 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 6.541 -2.357 -1.655 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 6.400 -3.747 -1.383 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 7.560 -4.278 -0.754 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 1.001 0.969 2.665 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 1.227 0.887 4.152 0.00 0.00 -0.044 A ATOM 48 C LIG 1 2.156 -0.019 4.682 0.00 0.00 +0.004 A ATOM 49 C LIG 1 2.369 -0.088 6.059 0.00 0.00 +0.000 A ATOM 50 C LIG 1 1.658 0.747 6.919 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.733 1.653 6.402 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.518 1.723 5.025 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 2.479 4.090 -0.405 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 3.135 3.235 -1.496 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 5.131 2.981 -3.014 0.00 0.00 +0.004 C ATOM 56 C LIG 1 4.470 3.832 -1.941 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25