REMARK Name = BDB017855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.811 -0.740 -0.316 0.00 0.00 -0.014 A ATOM 2 C LIG 1 2.143 0.051 0.639 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.767 0.175 0.549 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.145 0.925 1.419 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.424 0.728 0.937 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.448 -0.121 -0.248 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.210 1.576 2.383 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.015 -0.459 -0.434 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.640 -1.256 -1.376 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.034 -1.395 -1.309 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.000 0.614 -1.483 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.077 0.094 -2.227 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.583 0.775 -3.339 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.017 1.986 -3.727 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.649 2.828 -5.087 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.945 2.519 -3.019 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.439 1.838 -1.908 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.341 -0.917 -0.251 0.00 0.00 +0.101 C ATOM 19 C LIG 1 4.683 -1.747 0.991 0.00 0.00 +0.048 C BRANCH 18 20 ATOM 20 O LIG 1 4.758 -1.697 -1.385 0.00 0.00 -0.383 OA ATOM 21 H LIG 1 4.809 -1.088 -2.141 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.063 0.485 -0.289 0.00 0.00 +0.123 C BRANCH 22 24 ATOM 23 C LIG 1 7.288 -0.254 -1.075 0.00 0.00 +0.104 C ATOM 24 N LIG 1 6.530 0.626 -0.198 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 7.040 0.590 1.168 0.00 0.00 +0.104 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 6 26 ATOM 26 O LIG 1 -2.242 -1.285 0.003 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.846 -2.129 1.084 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -2.827 -3.282 1.239 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.464 -3.881 -0.002 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -4.300 -3.060 0.941 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -2.467 -4.223 2.363 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -2.653 -3.560 3.605 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -3.598 -3.342 3.668 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.618 1.254 1.574 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 -3.058 2.585 1.012 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -2.301 3.743 1.246 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -2.689 4.968 0.699 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.839 5.042 -0.084 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -4.311 6.549 -0.768 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -4.608 3.905 -0.318 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.221 2.681 0.232 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12