REMARK Name = BDB050561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.307 2.415 0.157 0.00 0.00 +0.164 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.599 1.096 -0.210 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.468 0.772 0.605 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.890 1.532 1.125 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.945 0.398 -1.161 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.373 -0.315 0.248 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.584 0.285 -0.497 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.408 -0.644 -1.087 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -3.167 -1.625 -1.071 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.796 1.497 -0.529 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.612 -0.268 -1.808 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 -4.842 -1.278 -2.926 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -4.221 -1.071 -4.171 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.362 -1.997 -5.206 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.116 -3.151 -5.010 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.730 -3.379 -3.780 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.590 -2.453 -2.744 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 -5.811 -0.061 -0.886 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -5.937 -0.712 0.353 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -7.054 -0.499 1.163 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.068 0.360 0.745 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.967 1.005 -0.485 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.849 0.795 -1.295 0.00 0.00 +0.006 A ENDBRANCH 11 18 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 -1.794 -1.126 1.482 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -2.586 -0.325 2.524 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -3.027 -1.223 3.685 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -3.817 -0.476 4.762 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 -5.127 -0.051 4.285 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 -5.613 0.441 5.035 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -5.025 0.629 3.531 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 31 C LIG 1 3.703 1.970 0.599 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.705 2.351 -0.271 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.852 2.224 -1.267 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.502 1.794 1.801 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 5.105 1.826 -0.028 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 7.401 2.137 0.871 0.00 0.00 +0.213 C ATOM 37 N LIG 1 6.081 1.818 1.058 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.742 1.503 1.964 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 7.856 2.488 -0.212 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 9.699 2.283 1.894 0.00 0.00 +0.013 C ATOM 41 C LIG 1 8.225 2.013 2.136 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 5.226 0.604 -0.957 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.041 -0.736 -0.277 0.00 0.00 -0.045 A ATOM 44 C LIG 1 3.788 -1.363 -0.277 0.00 0.00 +0.012 A ATOM 45 C LIG 1 3.583 -2.591 0.372 0.00 0.00 -0.018 A ATOM 46 C LIG 1 4.666 -3.215 1.029 0.00 0.00 -0.018 A ATOM 47 C LIG 1 4.458 -4.444 1.677 0.00 0.00 +0.008 A ATOM 48 C LIG 1 3.199 -5.047 1.676 0.00 0.00 +0.001 A ATOM 49 C LIG 1 2.132 -4.431 1.028 0.00 0.00 +0.001 A ATOM 50 C LIG 1 5.924 -2.592 1.015 0.00 0.00 +0.009 A ATOM 51 C LIG 1 2.323 -3.210 0.379 0.00 0.00 +0.008 A ATOM 52 C LIG 1 6.109 -1.367 0.367 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 1 53 ATOM 53 C LIG 1 0.562 3.630 -0.418 0.00 0.00 +0.074 C BRANCH 53 54 ATOM 54 C LIG 1 0.527 3.684 -1.923 0.00 0.00 -0.008 A ATOM 55 S LIG 1 1.787 4.453 -2.796 0.00 0.00 -0.102 S ATOM 56 C LIG 1 1.044 4.109 -4.296 0.00 0.00 +0.045 A ATOM 57 C LIG 1 -0.145 3.434 -4.141 0.00 0.00 +0.008 A ATOM 58 C LIG 1 -0.447 3.194 -2.770 0.00 0.00 +0.011 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 19