REMARK Name = BDB038578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.271 -0.413 0.549 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.927 -0.041 0.651 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.987 -0.964 1.089 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.341 -2.225 1.429 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.638 -2.608 1.341 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.617 -1.715 0.918 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.621 -0.649 1.190 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.007 0.541 0.849 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.442 1.573 0.387 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.435 0.359 1.146 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.620 -0.925 1.645 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -2.884 -1.361 1.999 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -3.963 -0.477 1.844 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.776 0.837 1.348 0.00 0.00 -0.015 A ATOM 15 CL LIG 1 -5.531 -1.067 2.275 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -2.479 1.250 0.983 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -0.313 -1.644 1.694 0.00 0.00 +0.151 C BRANCH 14 18 ATOM 18 C LIG 1 -4.922 1.803 1.147 0.00 0.00 +0.118 C BRANCH 18 19 ATOM 19 N LIG 1 -5.498 1.639 -0.181 0.00 0.00 -0.307 NA ATOM 20 H LIG 1 -5.924 0.711 -0.262 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.535 2.624 -0.491 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -7.246 2.298 -1.820 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -8.472 3.204 -1.787 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -8.848 3.327 -0.306 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -7.713 2.677 0.488 0.00 0.00 +0.021 C BRANCH 22 26 ATOM 26 O LIG 1 -7.669 0.930 -1.836 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -8.069 0.767 -2.708 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 6.079 0.279 -1.095 0.00 0.00 +0.030 A ATOM 29 C LIG 1 5.287 0.536 0.054 0.00 0.00 -0.007 A ATOM 30 C LIG 1 5.499 1.740 0.756 0.00 0.00 +0.012 A ATOM 31 C LIG 1 6.472 2.653 0.347 0.00 0.00 +0.039 A ATOM 32 C LIG 1 7.250 2.370 -0.765 0.00 0.00 +0.124 A ATOM 33 F LIG 1 8.189 3.242 -1.153 0.00 0.00 -0.205 F ATOM 34 C LIG 1 7.068 1.196 -1.484 0.00 0.00 +0.050 A BRANCH 28 37 ATOM 35 C LIG 1 3.671 -0.446 -2.964 0.00 0.00 +0.152 C ATOM 36 N LIG 1 4.842 -1.237 -2.698 0.00 0.00 -0.317 N ATOM 37 C LIG 1 5.918 -0.928 -1.903 0.00 0.00 +0.164 A ATOM 38 N LIG 1 6.794 -1.913 -1.996 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 6.273 -2.882 -2.822 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 5.102 -2.461 -3.235 0.00 0.00 +0.225 A ENDBRANCH 28 37 ENDBRANCH 1 29 BRANCH 5 41 ATOM 41 C LIG 1 3.997 -4.026 1.714 0.00 0.00 +0.038 C ATOM 42 C LIG 1 4.652 -4.936 0.700 0.00 0.00 +0.010 C ATOM 43 C LIG 1 3.230 -5.178 1.106 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 8