REMARK Name = BDB004725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 -0.423 -0.208 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.491 -0.435 0.748 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.789 -0.266 0.224 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.925 -0.298 1.047 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.759 -0.512 2.413 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.482 -0.680 2.952 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.357 -0.642 2.128 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.178 -0.117 0.423 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.149 0.057 -0.573 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.417 -0.049 1.034 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.652 -0.085 2.235 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.566 0.121 0.101 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.608 -0.525 -1.143 0.00 0.00 +0.014 A ATOM 14 C LIG 1 7.708 -0.343 -1.986 0.00 0.00 +0.016 A ATOM 15 C LIG 1 8.764 0.475 -1.584 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 10.250 0.716 -2.727 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 8.737 1.108 -0.342 0.00 0.00 +0.016 A ATOM 18 C LIG 1 7.640 0.926 0.503 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.922 0.011 0.499 0.00 0.00 -0.320 N ATOM 20 H LIG 1 -2.334 -0.828 0.918 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.930 0.609 -0.291 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -4.145 0.987 0.320 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -5.123 1.560 -0.516 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -6.350 1.929 0.074 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -6.586 1.747 1.451 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -5.611 1.198 2.267 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -4.871 1.744 -1.832 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -3.674 1.373 -2.300 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -4.399 0.822 1.705 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -2.692 0.815 -1.596 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -7.479 2.540 -0.696 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -8.509 2.912 -0.141 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -7.347 2.680 -2.045 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -6.470 2.455 -2.504 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -8.077 3.151 -2.559 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -0.938 -1.845 -0.815 0.00 0.00 +0.107 C BRANCH 36 38 ATOM 37 C LIG 1 -1.795 -4.078 -0.458 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -1.516 -2.792 0.171 0.00 0.00 -0.317 NA ATOM 39 H LIG 1 -0.829 -2.935 0.914 0.00 0.00 +0.122 HD ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8