REMARK Name = BDB019227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.232 -0.662 -0.216 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.076 -1.198 -0.795 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.875 -0.495 -0.643 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.627 -0.793 -1.130 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.837 0.169 -0.705 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.368 0.293 -0.956 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.468 -0.734 -0.166 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.872 -0.071 -0.134 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.690 -0.445 1.086 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.873 -1.069 0.679 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.819 -1.531 1.569 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.551 -1.354 2.926 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.368 -0.732 3.361 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.692 -1.906 4.093 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.934 -1.137 -0.704 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.688 -1.532 -1.246 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.425 -0.271 2.436 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.635 1.372 -0.353 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.809 -0.572 -1.296 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.625 -0.482 -2.501 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.210 1.644 -0.481 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.458 2.147 0.811 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.965 2.281 0.612 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.543 1.086 0.035 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.855 0.692 0.087 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.997 1.235 0.688 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.194 0.529 0.525 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.421 -2.187 -0.606 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.566 -3.198 0.357 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.730 -2.852 1.645 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.544 -4.549 0.007 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.737 -5.769 1.207 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.374 -4.919 -1.324 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.226 -3.932 -2.297 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.251 -2.579 -1.942 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 7.604 -2.604 -0.232 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.502 -1.401 -0.383 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.521 -0.597 -0.755 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.249 0.307 -1.004 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.542 2.349 0.209 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.484 3.627 -0.580 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.747 4.393 -0.889 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.017 3.679 -1.991 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5