REMARK Name = BDB039998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.527 0.863 -0.914 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.911 1.905 -0.177 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.549 1.862 0.176 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.821 0.748 -0.232 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.619 0.414 -0.012 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.776 -0.877 -0.669 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.426 -1.305 -1.243 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.704 -2.309 -1.873 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.429 -0.271 -0.957 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.765 -0.243 -1.312 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.020 -1.567 -0.697 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.159 -1.019 -0.078 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.428 -1.652 -0.073 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.509 -2.886 -0.741 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.397 -3.455 -1.358 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.165 -2.801 -1.333 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.710 -0.964 0.644 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.503 -0.462 2.098 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.660 -1.199 2.563 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.720 -1.929 1.321 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.331 0.056 -0.326 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.365 0.984 -0.614 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.566 0.767 0.119 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.815 0.612 -0.432 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.200 -0.241 -1.524 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.642 1.450 0.249 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.955 2.098 1.158 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.651 1.677 1.071 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.900 2.965 0.967 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.388 2.518 2.146 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.739 3.988 1.282 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.145 3.526 0.299 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.998 0.952 -1.272 0.00 0.00 +0.119 C BRANCH 33 40 ATOM 34 C LIG 1 -9.550 1.022 -1.359 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -8.187 0.416 -1.031 0.00 0.00 +0.129 C ATOM 36 O LIG 1 -8.390 -0.725 -0.182 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 -8.370 -0.453 1.214 0.00 0.00 +0.161 C ATOM 38 C LIG 1 -6.947 -0.319 1.758 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -5.854 -0.191 0.692 0.00 0.00 +0.087 C ATOM 40 N LIG 1 -5.872 1.059 -0.090 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -7.227 1.497 -0.472 0.00 0.00 +0.116 C ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 7