REMARK Name = BDB011032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.945 -1.092 -0.251 0.00 0.00 -0.251 N ATOM 2 C LIG 1 -0.247 -1.071 0.477 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -0.370 -0.911 1.690 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.497 -1.171 -0.312 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -1.408 -1.206 -1.705 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -2.584 -1.285 -2.464 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -3.830 -1.326 -1.807 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.921 -1.289 -0.408 0.00 0.00 -0.032 A ATOM 9 N LIG 1 -0.169 -1.173 -2.350 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 -2.740 -1.211 0.336 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.901 -1.130 -1.625 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.609 -0.576 0.520 0.00 0.00 -0.029 A ATOM 13 C LIG 1 3.361 -0.582 -0.150 0.00 0.00 +0.051 A ATOM 14 C LIG 1 2.196 -1.082 0.444 0.00 0.00 +0.142 A ATOM 15 N LIG 1 2.247 -1.587 1.694 0.00 0.00 -0.237 NA ATOM 16 C LIG 1 3.424 -1.600 2.346 0.00 0.00 +0.113 A ATOM 17 C LIG 1 4.604 -1.119 1.810 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 5.921 0.037 -0.189 0.00 0.00 +0.056 C ATOM 19 C LIG 1 6.506 -0.815 -1.377 0.00 0.00 +0.022 C ATOM 20 C LIG 1 7.499 -1.436 -0.366 0.00 0.00 -0.012 C ATOM 21 C LIG 1 8.892 -1.735 -0.881 0.00 0.00 +0.007 C ATOM 22 C LIG 1 7.334 -0.143 0.468 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 23 C LIG 1 5.760 2.675 1.643 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.574 2.630 0.220 0.00 0.00 -0.320 N ATOM 25 C LIG 1 5.642 1.537 -0.600 0.00 0.00 +0.144 A ATOM 26 N LIG 1 5.367 1.912 -1.833 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 5.138 3.267 -1.822 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 5.265 3.683 -0.584 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 6 29 ATOM 29 C LIG 1 -2.520 -1.322 -3.969 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -1.953 -0.210 -4.516 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.756 -1.410 -4.548 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.829 -2.391 -4.455 0.00 0.00 -0.166 F ENDBRANCH 6 29 BRANCH 8 33 ATOM 33 C LIG 1 -5.270 -1.327 0.278 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.109 -0.182 -0.079 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -7.486 -0.328 0.434 0.00 0.00 +0.119 C ATOM 36 C LIG 1 -7.981 1.102 0.684 0.00 0.00 +0.085 C ATOM 37 O LIG 1 -8.350 1.295 2.082 0.00 0.00 -0.372 OA ATOM 38 C LIG 1 -9.625 1.857 1.694 0.00 0.00 +0.163 C ATOM 39 C LIG 1 -9.396 1.494 0.231 0.00 0.00 +0.064 C ATOM 40 C LIG 1 -6.819 2.010 0.307 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -5.622 1.086 0.486 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6