REMARK Name = BDB025243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.681 -0.626 -1.362 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.527 -1.337 -0.988 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.485 -2.769 -1.353 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.452 -3.595 -0.489 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.096 -3.421 -1.262 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.018 -2.449 -1.690 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.087 -1.271 -0.762 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.932 -0.667 -0.223 0.00 0.00 +0.095 A ATOM 9 N LIG 1 -0.382 -1.006 -0.410 0.00 0.00 -0.223 NA ATOM 10 C LIG 1 -1.095 -0.151 0.311 0.00 0.00 +0.198 A ATOM 11 N LIG 1 -0.264 0.739 0.968 0.00 0.00 -0.317 N ATOM 12 C LIG 1 1.041 0.422 0.631 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.281 0.958 0.989 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.424 0.360 0.442 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.350 -0.730 -0.436 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.691 -1.163 -1.811 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.645 1.813 1.884 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.447 2.941 1.208 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.439 3.628 2.157 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.834 3.770 3.557 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.503 2.421 4.197 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.265 1.296 3.190 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.837 4.981 1.607 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.664 6.068 2.131 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.459 4.894 0.416 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.684 5.820 0.191 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.553 -0.222 0.325 0.00 0.00 +0.280 C ATOM 28 N LIG 1 -3.037 -1.289 -0.406 0.00 0.00 -0.306 N ATOM 29 H LIG 1 -2.329 -1.792 -0.937 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -3.296 0.570 0.897 0.00 0.00 -0.267 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.446 -1.458 -0.704 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -4.755 -2.887 -1.137 0.00 0.00 +0.022 C ATOM 33 C LIG 1 -4.381 -2.906 -2.611 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -4.793 -1.533 -3.129 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -4.869 -0.612 -1.908 0.00 0.00 +0.022 C ENDBRANCH 28 31 ENDBRANCH 10 27 BRANCH 1 37 ATOM 36 C LIG 1 6.708 1.457 -1.714 0.00 0.00 +0.282 C ATOM 37 O LIG 1 5.569 0.729 -1.258 0.00 0.00 -0.453 OA ENDBRANCH 1 37 TORSDOF 6