REMARK Name = BDB029117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.255 1.067 1.967 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.893 1.642 0.902 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.908 0.798 0.507 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.741 1.202 -0.606 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.348 2.427 -1.164 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.288 3.165 -0.654 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.096 2.914 -2.303 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.697 0.544 -1.005 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.881 -0.341 1.353 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.536 2.828 0.354 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.848 -0.139 2.254 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.690 -1.543 1.341 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.782 -2.317 0.177 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.552 -3.495 0.143 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.243 -3.884 1.299 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.152 -3.103 2.462 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.999 -3.573 3.893 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.379 -1.943 2.490 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.561 -4.254 -1.145 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.864 -3.917 -2.096 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.367 -5.350 -1.236 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.357 -5.893 -2.086 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.911 -5.668 -0.442 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.008 -5.029 1.314 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.394 -5.106 2.209 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.133 1.651 2.679 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.377 1.971 0.795 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.452 2.404 0.379 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.190 1.333 2.012 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.991 0.572 2.549 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 3.874 1.378 -0.424 0.00 0.00 +0.126 A ATOM 32 N LIG 1 3.776 1.787 -1.703 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 2.584 2.249 -2.139 0.00 0.00 +0.235 A ATOM 34 F LIG 1 2.533 2.640 -3.424 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.443 2.334 -1.359 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -0.022 2.946 -2.034 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.527 1.903 -0.035 0.00 0.00 +0.060 A ATOM 38 C LIG 1 2.764 1.442 0.427 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 6.718 2.630 -0.775 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.285 1.161 -0.824 0.00 0.00 +0.086 C ATOM 41 N LIG 1 5.112 0.949 0.072 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.102 -0.354 0.782 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.778 -1.451 -0.068 0.00 0.00 +0.103 C ATOM 44 N LIG 1 7.207 -1.185 -0.348 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 7.618 -1.849 -1.582 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.483 0.268 -0.384 0.00 0.00 +0.106 C ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7