REMARK Name = BDB029220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.587 -3.496 0.302 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.418 -3.553 1.301 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.919 -3.694 0.042 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.585 -4.257 0.920 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 2.128 -1.172 -0.601 0.00 0.00 +0.126 A ATOM 6 N LIG 1 2.365 -1.472 -1.891 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.677 -2.494 -2.451 0.00 0.00 +0.235 A ATOM 8 F LIG 1 2.006 -2.803 -3.716 0.00 0.00 -0.182 F ATOM 9 C LIG 1 0.702 -3.237 -1.804 0.00 0.00 +0.116 A ATOM 10 CL LIG 1 0.045 -4.638 -2.571 0.00 0.00 -0.077 Cl ATOM 11 C LIG 1 0.395 -2.874 -0.494 0.00 0.00 +0.060 A ATOM 12 C LIG 1 1.153 -1.868 0.118 0.00 0.00 +0.068 A BRANCH 5 15 ATOM 13 C LIG 1 2.648 1.789 -1.549 0.00 0.00 +0.029 C ATOM 14 C LIG 1 3.592 0.763 -0.916 0.00 0.00 +0.086 C ATOM 15 N LIG 1 2.818 -0.113 0.007 0.00 0.00 -0.310 N ATOM 16 C LIG 1 3.524 -0.460 1.262 0.00 0.00 +0.122 C ATOM 17 C LIG 1 5.048 -0.599 1.033 0.00 0.00 +0.103 C ATOM 18 N LIG 1 5.720 0.623 0.508 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 4.718 1.508 -0.142 0.00 0.00 +0.106 C BRANCH 18 20 ATOM 20 C LIG 1 6.798 0.267 -0.448 0.00 0.00 +0.115 C BRANCH 20 21 ATOM 21 C LIG 1 8.140 -0.186 0.180 0.00 0.00 +0.131 C BRANCH 21 22 ATOM 22 O LIG 1 7.962 -1.274 1.087 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 7.612 -0.903 1.913 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 8.968 0.932 0.830 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 8.254 1.765 1.886 0.00 0.00 +0.158 C BRANCH 25 26 ATOM 26 O LIG 1 9.202 2.649 2.479 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 8.726 3.169 3.148 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 15 ENDBRANCH 1 11 BRANCH 3 28 ATOM 28 C LIG 1 -2.586 -3.156 -1.209 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 N LIG 1 -3.423 -2.007 -0.893 0.00 0.00 -0.322 N ATOM 30 C LIG 1 -2.973 -0.719 -0.778 0.00 0.00 +0.149 A ATOM 31 C LIG 1 -4.056 0.090 -0.515 0.00 0.00 +0.091 A ATOM 32 C LIG 1 -3.827 1.513 -0.370 0.00 0.00 +0.263 A ATOM 33 N LIG 1 -2.477 1.867 -0.495 0.00 0.00 -0.302 N ATOM 34 C LIG 1 -1.492 0.926 -0.764 0.00 0.00 +0.204 A ATOM 35 C LIG 1 -2.134 3.266 -0.370 0.00 0.00 +0.153 C ATOM 36 O LIG 1 -4.728 2.322 -0.165 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 -5.214 -0.734 -0.467 0.00 0.00 +0.017 A ATOM 38 N LIG 1 -1.679 -0.350 -0.913 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -4.785 -2.029 -0.709 0.00 0.00 +0.097 A BRANCH 37 40 ATOM 40 C LIG 1 -6.602 -0.396 -0.206 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -7.624 -0.795 -1.073 0.00 0.00 +0.170 A ATOM 42 F LIG 1 -7.346 -1.506 -2.178 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -8.948 -0.457 -0.808 0.00 0.00 +0.201 A ATOM 44 F LIG 1 -9.912 -0.862 -1.650 0.00 0.00 -0.199 F ATOM 45 C LIG 1 -9.280 0.288 0.323 0.00 0.00 +0.167 A ATOM 46 C LIG 1 -8.265 0.715 1.188 0.00 0.00 +0.081 A ATOM 47 C LIG 1 -6.933 0.356 0.930 0.00 0.00 +0.028 A BRANCH 46 48 ATOM 48 C LIG 1 -8.533 1.541 2.389 0.00 0.00 +0.245 C ATOM 49 O LIG 1 -7.846 1.464 3.398 0.00 0.00 -0.270 OA ATOM 50 N LIG 1 -9.582 2.418 2.308 0.00 0.00 -0.325 N ATOM 51 H LIG 1 -9.851 2.783 1.399 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -9.620 3.088 3.070 0.00 0.00 +0.145 HD ENDBRANCH 46 48 BRANCH 45 53 ATOM 53 O LIG 1 -10.607 0.551 0.545 0.00 0.00 -0.503 OA ATOM 54 H LIG 1 -10.722 0.851 1.467 0.00 0.00 +0.292 HD ENDBRANCH 45 53 ENDBRANCH 37 40 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 13