REMARK Name = BDB029231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.311 0.084 -2.326 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.697 -1.018 -1.616 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.771 -0.668 -0.826 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.334 -1.688 0.038 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.653 -2.909 -0.033 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.573 -3.102 -0.884 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.134 -3.998 0.786 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.323 -1.501 0.742 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.050 0.711 -1.055 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.067 -2.212 -1.681 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.139 1.135 -2.011 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.041 1.603 -0.465 0.00 0.00 +0.023 A ATOM 13 C LIG 1 4.703 2.902 -0.070 0.00 0.00 +0.170 A ATOM 14 F LIG 1 3.450 3.361 -0.226 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.656 3.742 0.495 0.00 0.00 +0.201 A ATOM 16 F LIG 1 5.309 4.991 0.834 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.965 3.303 0.688 0.00 0.00 +0.167 A ATOM 18 C LIG 1 7.332 2.003 0.302 0.00 0.00 +0.081 A ATOM 19 C LIG 1 6.363 1.169 -0.286 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 8.740 1.554 0.503 0.00 0.00 +0.245 C ATOM 21 O LIG 1 9.578 2.340 0.943 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 9.097 0.270 0.192 0.00 0.00 -0.325 N ATOM 23 H LIG 1 10.056 -0.001 0.388 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.461 -0.478 -0.058 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.846 4.189 1.255 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 8.734 3.767 1.301 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.167 0.152 -3.224 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.227 0.419 -1.205 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.659 0.610 -0.743 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.197 0.085 -2.547 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.187 -0.198 -3.224 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -3.703 0.276 0.184 0.00 0.00 +0.124 A ATOM 33 N LIG 1 -3.479 0.532 1.490 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -2.200 0.741 1.882 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -1.114 0.708 1.025 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.474 0.967 1.651 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -1.343 0.448 -0.331 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -2.658 0.234 -0.745 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 -4.526 -2.393 -0.584 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -5.525 -1.318 -0.147 0.00 0.00 +0.086 C ATOM 41 N LIG 1 -5.013 0.077 -0.288 0.00 0.00 -0.307 N ATOM 42 C LIG 1 -5.948 1.107 0.246 0.00 0.00 +0.086 C ATOM 43 C LIG 1 -6.964 1.458 -0.844 0.00 0.00 +0.029 C ATOM 44 C LIG 1 -6.622 0.706 1.595 0.00 0.00 +0.106 C ATOM 45 N LIG 1 -7.091 -0.683 1.769 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 -8.394 -0.930 1.167 0.00 0.00 +0.105 C ATOM 47 C LIG 1 -6.053 -1.614 1.284 0.00 0.00 +0.106 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7