REMARK Name = BDB003442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.920 -0.313 -0.510 0.00 0.00 +0.123 C ATOM 2 N LIG 1 0.115 0.703 -0.432 0.00 0.00 -0.254 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.219 0.453 -0.818 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -2.215 0.116 0.133 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -3.538 -0.132 -0.295 0.00 0.00 +0.073 A ATOM 6 N LIG 1 -4.525 -0.470 0.553 0.00 0.00 -0.255 NA ATOM 7 C LIG 1 -4.233 -0.560 1.869 0.00 0.00 +0.111 A ATOM 8 C LIG 1 -2.979 -0.329 2.395 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -3.832 -0.021 -1.647 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -2.862 0.334 -2.586 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -1.960 0.012 1.515 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -1.559 0.574 -2.168 0.00 0.00 +0.028 A ENDBRANCH 2 3 BRANCH 1 14 ATOM 13 C LIG 1 2.888 1.014 0.341 0.00 0.00 +0.139 A ATOM 14 C LIG 1 2.342 -0.191 -0.129 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.144 -1.330 -0.249 0.00 0.00 +0.028 A ATOM 16 C LIG 1 4.491 -1.260 0.103 0.00 0.00 +0.020 A ATOM 17 BR LIG 1 5.579 -2.798 -0.058 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 5.045 -0.070 0.571 0.00 0.00 +0.034 A ATOM 19 C LIG 1 4.241 1.067 0.690 0.00 0.00 +0.061 A ATOM 20 BR LIG 1 5.040 2.663 1.334 0.00 0.00 -0.046 Br BRANCH 13 21 ATOM 21 O LIG 1 2.125 2.146 0.470 0.00 0.00 -0.505 OA ATOM 22 H LIG 1 1.211 1.937 0.171 0.00 0.00 +0.292 HD ENDBRANCH 13 21 ENDBRANCH 1 14 TORSDOF 3