REMARK Name = BDB008122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.788 0.293 -1.188 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.201 1.143 -0.753 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.105 1.611 0.146 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.642 -0.453 -2.155 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.117 0.415 -0.419 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.808 -0.867 -0.518 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.022 -1.181 -1.454 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.507 -1.877 0.366 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -1.764 -1.703 1.329 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.066 -3.176 0.050 0.00 0.00 +0.105 A ATOM 11 C LIG 1 -4.123 -3.596 -0.755 0.00 0.00 -0.020 A ATOM 12 C LIG 1 -5.068 -2.769 -1.554 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -4.170 -5.020 -0.673 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -3.178 -5.435 0.187 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -2.779 -6.790 0.636 0.00 0.00 +0.063 C ATOM 16 N LIG 1 -2.541 -4.310 0.636 0.00 0.00 -0.354 N ATOM 17 H LIG 1 -1.772 -4.285 1.294 0.00 0.00 +0.166 HD ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -2.929 1.564 -1.034 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 -6.366 2.611 1.376 0.00 0.00 +0.121 A ATOM 20 C LIG 1 -5.100 3.088 1.711 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.990 2.753 0.927 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.134 1.939 -0.205 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.407 1.465 -0.538 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -6.512 1.803 0.247 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 -7.526 2.859 2.056 0.00 0.00 -0.492 OA BRANCH 25 27 ATOM 26 C LIG 1 -8.798 3.660 3.904 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -7.414 3.573 3.285 0.00 0.00 +0.225 C ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 28 ATOM 28 C LIG 1 1.561 1.078 -1.293 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 2.483 1.676 -0.211 0.00 0.00 +0.234 C ATOM 30 N LIG 1 3.814 1.361 -0.333 0.00 0.00 -0.310 N ATOM 31 H LIG 1 4.136 0.817 -1.125 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 2.037 2.380 0.696 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 4.812 1.828 0.602 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 5.683 0.691 1.070 0.00 0.00 -0.030 A ATOM 35 C LIG 1 5.119 -0.387 1.768 0.00 0.00 +0.005 A ATOM 36 C LIG 1 5.920 -1.434 2.227 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.304 -1.425 2.000 0.00 0.00 -0.034 A ATOM 38 C LIG 1 7.868 -0.346 1.307 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.065 0.700 0.841 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 8.172 -2.533 2.538 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 N LIG 1 8.555 -2.278 3.923 0.00 0.00 -0.326 NA ATOM 42 H LIG 1 7.707 -2.122 4.471 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 9.064 -1.396 3.961 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 1.669 1.855 -2.614 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 2.920 1.535 -3.401 0.00 0.00 -0.045 A ATOM 46 C LIG 1 3.070 0.280 -4.008 0.00 0.00 +0.004 A ATOM 47 C LIG 1 4.235 -0.029 -4.712 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.255 0.914 -4.820 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.112 2.167 -4.228 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.949 2.479 -3.522 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 2 28 TORSDOF 15