REMARK Name = BDB024944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.612 0.738 -1.032 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.725 -0.027 -0.254 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.277 -1.087 0.616 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.687 -0.519 1.981 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.336 -2.282 0.730 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.998 -1.853 1.286 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.456 -0.664 0.546 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.068 -0.394 0.607 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.091 -1.089 1.271 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.051 -0.472 1.013 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.832 0.644 0.224 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.524 0.697 -0.052 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.318 1.574 -0.787 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.696 1.310 -0.836 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.295 0.214 -0.193 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.318 1.597 -1.855 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.802 1.638 -0.235 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.898 1.055 -1.132 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.803 2.148 -1.719 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.050 3.327 -0.764 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.789 2.962 0.695 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.345 2.510 0.913 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -5.108 1.538 -2.180 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.479 1.438 -3.337 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.865 1.066 -1.172 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.654 0.689 -1.619 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.872 1.162 -1.555 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.922 0.419 -0.788 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.371 -0.937 1.574 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.083 -1.997 0.758 0.00 0.00 -0.006 A ATOM 31 C LIG 1 -2.393 -3.047 0.127 0.00 0.00 +0.045 A ATOM 32 C LIG 1 -3.089 -4.009 -0.604 0.00 0.00 +0.126 A ATOM 33 F LIG 1 -2.411 -4.995 -1.204 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.470 -3.963 -0.722 0.00 0.00 +0.076 A ATOM 35 C LIG 1 -5.157 -2.941 -0.085 0.00 0.00 +0.126 A ATOM 36 F LIG 1 -6.492 -2.879 -0.187 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.485 -1.972 0.656 0.00 0.00 +0.045 A ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 O LIG 1 -2.100 -1.510 2.856 0.00 0.00 -0.379 OA ATOM 39 H LIG 1 -1.148 -1.738 2.839 0.00 0.00 +0.211 HD ENDBRANCH 29 38 ENDBRANCH 10 29 TORSDOF 7