REMARK Name = BDB041732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.023 1.421 0.259 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.127 2.294 -0.363 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.791 2.033 -0.569 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.402 2.949 -1.571 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.392 3.797 -1.869 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.114 3.026 -2.301 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.099 0.869 0.046 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.956 0.281 1.191 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.365 3.526 -0.963 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.483 0.288 0.902 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.207 -0.607 1.351 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.245 1.369 0.567 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.415 0.662 0.229 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.678 1.076 0.677 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.768 2.215 1.476 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.616 2.916 1.841 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.365 2.494 1.399 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.787 0.299 0.279 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.555 -0.522 -0.278 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.103 0.476 0.615 0.00 0.00 +0.245 C ATOM 21 O LIG 1 5.540 1.375 1.330 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.091 -0.499 0.045 0.00 0.00 +0.025 C ATOM 23 C LIG 1 7.536 -0.143 0.298 0.00 0.00 +0.041 C ATOM 24 C LIG 1 8.310 -1.384 -0.116 0.00 0.00 +0.010 C ATOM 25 C LIG 1 7.365 -2.191 -0.995 0.00 0.00 +0.043 C ATOM 26 C LIG 1 6.009 -1.631 -0.682 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 4.809 -2.311 -1.212 0.00 0.00 +0.335 C ATOM 28 O LIG 1 3.661 -1.955 -0.999 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 5.176 -3.363 -1.984 0.00 0.00 -0.465 OA ATOM 30 C LIG 1 4.088 -4.048 -2.601 0.00 0.00 +0.280 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -4.311 4.535 -0.640 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.592 5.540 -1.578 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.487 6.563 -1.264 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.086 6.602 -0.008 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.793 5.620 0.937 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.902 4.589 0.628 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -1.531 -1.049 1.653 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -1.494 -1.189 2.650 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.494 -2.130 0.799 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.619 -2.032 -0.416 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.290 -3.477 1.398 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -0.786 -4.489 0.567 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -0.615 -5.800 1.041 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -0.970 -6.085 2.366 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -1.479 -5.084 3.197 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -1.641 -3.783 2.717 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -0.099 -6.878 0.118 0.00 0.00 +0.417 C ATOM 48 F LIG 1 0.266 -8.018 0.768 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -1.024 -7.257 -0.807 0.00 0.00 -0.166 F ATOM 50 F LIG 1 1.001 -6.489 -0.586 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -5.729 0.587 -1.339 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.456 1.375 -0.063 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 10