REMARK Name = BDB010808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.966 -0.732 0.631 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.654 -1.206 0.517 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.126 -1.979 1.539 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.115 -2.435 1.238 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 1.396 -1.986 0.025 0.00 0.00 +0.149 A ATOM 6 N LIG 1 -0.764 -2.290 2.677 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.002 -1.787 2.709 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.370 -1.151 -0.417 0.00 0.00 -0.321 N ATOM 9 N LIG 1 -2.618 -1.053 1.767 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.772 -2.088 3.937 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.204 -2.833 4.900 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.279 -3.232 4.892 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.104 -2.950 5.883 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.949 -3.559 6.930 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.238 -2.267 5.518 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.976 -1.711 4.224 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.624 -0.001 -0.354 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.018 0.675 -0.794 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -5.020 -0.528 -0.257 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.950 0.545 -0.031 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.246 1.732 -0.958 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.476 2.615 -0.603 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -4.654 3.828 -1.079 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.390 3.013 -0.744 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 2.631 -2.451 -0.753 0.00 0.00 +0.148 C ATOM 26 C LIG 1 2.249 -3.730 -1.520 0.00 0.00 +0.055 C BRANCH 25 27 ATOM 27 C LIG 1 3.836 -2.618 0.181 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.448 -1.483 0.738 0.00 0.00 +0.130 A ATOM 29 F LIG 1 4.014 -0.262 0.387 0.00 0.00 -0.205 F ATOM 30 C LIG 1 5.524 -1.572 1.617 0.00 0.00 +0.039 A ATOM 31 C LIG 1 6.018 -2.822 1.974 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.429 -3.970 1.448 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.347 -3.870 0.564 0.00 0.00 +0.010 A ENDBRANCH 25 27 BRANCH 25 34 ATOM 34 O LIG 1 2.948 -1.498 -1.774 0.00 0.00 -0.376 OA ATOM 35 H LIG 1 3.658 -0.924 -1.438 0.00 0.00 +0.211 HD ENDBRANCH 25 34 ENDBRANCH 5 25 BRANCH 8 36 ATOM 36 C LIG 1 0.347 -0.394 -1.657 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 1.118 0.945 -1.607 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.659 1.899 -0.488 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.832 3.383 -0.828 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.041 3.678 -1.719 0.00 0.00 -0.014 C ATOM 41 C LIG 1 3.358 3.474 -0.963 0.00 0.00 +0.007 C ATOM 42 C LIG 1 1.998 2.858 -3.021 0.00 0.00 +0.003 C ATOM 43 C LIG 1 1.069 1.640 -2.970 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9