REMARK Name = BDB019287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.025 0.587 0.680 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.854 0.386 1.426 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.690 -0.007 0.753 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.442 -0.277 1.256 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.698 -0.605 0.222 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.245 -0.968 0.242 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.646 0.212 0.680 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.022 -0.123 0.047 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.801 1.123 -0.336 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.009 1.148 0.366 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.928 2.169 0.236 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.605 3.203 -0.641 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.397 3.200 -1.359 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.707 4.510 -0.851 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.127 0.025 1.168 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.913 -0.210 1.755 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.482 2.152 -1.210 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.737 -1.073 -1.043 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.023 -0.815 1.043 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.913 -1.895 1.602 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.309 -1.329 -1.157 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.381 -0.553 -2.291 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.885 -0.800 -2.253 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.430 -0.533 -0.939 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.714 -0.170 -0.630 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.865 0.037 -1.399 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.024 0.422 -0.713 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.658 0.627 2.143 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.499 -0.269 3.210 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.346 -1.579 2.971 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.521 0.173 4.536 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.334 -0.941 5.838 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.706 1.524 4.823 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.871 2.432 3.780 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.848 1.988 2.455 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 39 ATOM 36 N LIG 1 8.453 0.650 0.861 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.523 -0.098 0.185 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 9.260 0.813 1.451 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 7.250 1.002 1.410 0.00 0.00 +0.242 C ATOM 40 O LIG 1 7.198 1.604 2.474 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 18 41 ATOM 41 C LIG 1 -2.626 -1.177 -2.177 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.548 -2.551 -2.778 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.076 -3.747 -2.024 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.798 -3.255 -3.246 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 18 41 TORSDOF 4