REMARK Name = BDB007217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.935 0.003 -1.726 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.621 -1.163 -1.367 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.908 -2.188 -0.740 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.524 -2.072 -0.512 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.778 -3.162 0.194 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.288 -3.230 -0.084 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.629 -2.060 -0.471 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.357 -0.776 -0.636 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.737 -4.326 0.063 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.844 -0.919 -0.900 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -3.560 0.116 -1.518 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.070 0.196 0.513 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.371 -0.126 1.847 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.083 0.770 2.881 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.491 1.996 2.591 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.127 3.095 3.865 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.188 2.337 1.277 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.477 1.443 0.243 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.817 -2.009 -0.533 0.00 0.00 +0.037 A ATOM 20 C LIG 1 1.613 -2.804 0.301 0.00 0.00 +0.024 A ATOM 21 C LIG 1 3.011 -2.688 0.315 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.665 -1.769 -0.510 0.00 0.00 -0.027 A ATOM 23 C LIG 1 2.877 -0.997 -1.373 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.481 -1.113 -1.383 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 5.172 -1.541 -0.487 0.00 0.00 +0.103 C ATOM 26 C LIG 1 6.008 -2.599 0.245 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 5.500 -0.182 0.016 0.00 0.00 -0.292 N ATOM 28 C LIG 1 6.235 0.751 -0.711 0.00 0.00 +0.213 C ATOM 29 O LIG 1 6.498 1.879 -0.288 0.00 0.00 -0.276 OA ATOM 30 C LIG 1 6.730 0.350 -2.079 0.00 0.00 +0.109 C BRANCH 27 31 ATOM 31 C LIG 1 5.051 0.167 1.389 0.00 0.00 +0.079 C ATOM 32 C LIG 1 6.220 0.412 2.365 0.00 0.00 +0.037 C ATOM 33 C LIG 1 5.883 1.470 3.415 0.00 0.00 +0.082 C ATOM 34 N LIG 1 4.518 1.295 3.898 0.00 0.00 -0.316 NA ATOM 35 H LIG 1 4.339 1.926 4.681 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 3.523 1.536 2.849 0.00 0.00 +0.082 C ATOM 37 C LIG 1 4.040 1.321 1.422 0.00 0.00 +0.037 C ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 38 ATOM 38 O LIG 1 -6.958 -1.204 -1.659 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -7.626 -2.447 -1.491 0.00 0.00 +0.277 C ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 O LIG 1 -5.542 1.052 -2.368 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.432 1.786 -1.511 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -7.677 2.122 -2.329 0.00 0.00 +0.052 C BRANCH 41 44 ATOM 43 C LIG 1 -5.129 3.942 -2.065 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.726 3.048 -0.985 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 9