REMARK Name = BDB019304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.862 -0.915 0.809 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.920 -1.164 -0.199 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.718 -0.444 -0.182 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.662 -0.495 -1.060 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.776 0.359 -0.595 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.584 0.643 -1.155 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.580 -0.457 -0.722 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.902 0.312 -0.522 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.922 -0.455 0.288 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.063 -0.672 -0.488 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.162 -1.360 -0.019 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.095 -1.846 1.287 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.956 -1.639 2.086 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.435 -2.711 1.936 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.913 -0.098 -1.742 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.600 -0.108 -2.481 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.856 -0.937 1.586 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.439 1.593 0.098 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.674 0.524 -1.873 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.294 1.129 -2.864 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.218 1.974 -0.656 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.264 2.842 0.188 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.503 2.020 1.215 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.241 0.976 0.538 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.481 0.480 0.834 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.396 0.730 1.863 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.595 0.008 1.832 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.640 -1.708 -1.587 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.781 -2.962 -0.968 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.851 -3.025 0.372 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.858 -4.139 -1.713 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.047 -5.662 -0.932 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.793 -4.087 -3.103 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.653 -2.855 -3.739 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.579 -1.677 -2.989 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 6.126 -2.856 0.427 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 6.134 -1.682 0.784 0.00 0.00 +0.247 C ATOM 38 N LIG 1 7.279 -1.018 1.170 0.00 0.00 -0.293 N ATOM 39 C LIG 1 7.658 0.364 0.885 0.00 0.00 +0.141 C ATOM 40 C LIG 1 8.974 -0.189 0.306 0.00 0.00 +0.149 C ATOM 41 C LIG 1 8.643 -1.520 1.002 0.00 0.00 +0.141 C BRANCH 40 42 ATOM 42 O LIG 1 10.191 0.473 0.717 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 10.219 1.294 0.197 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 1 37 BRANCH 18 44 ATOM 44 C LIG 1 -3.427 2.682 0.133 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -4.341 2.543 1.316 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.800 2.585 2.725 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -4.623 3.729 2.208 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 18 44 TORSDOF 5