REMARK Name = BDB032886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.285 -0.337 -0.521 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -1.087 -1.025 -0.217 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.119 -2.396 0.100 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.334 -3.074 0.164 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.518 -2.393 -0.095 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.494 -1.037 -0.439 0.00 0.00 +0.024 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.770 3.240 -1.649 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.261 1.885 -1.203 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -2.223 1.025 -0.908 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -1.276 1.385 -1.044 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -4.461 1.640 -1.144 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 0.228 -0.307 -0.234 0.00 0.00 +0.250 C ATOM 13 N LIG 1 1.136 -0.716 0.727 0.00 0.00 -0.281 N ATOM 14 H LIG 1 0.801 -1.360 1.432 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 0.382 0.610 -1.036 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 2.456 -0.250 0.910 0.00 0.00 +0.034 A ATOM 17 C LIG 1 3.100 0.632 0.040 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.416 1.041 0.288 0.00 0.00 +0.017 A ATOM 19 C LIG 1 5.092 0.565 1.407 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 6.868 1.118 1.741 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 4.466 -0.319 2.280 0.00 0.00 +0.017 A ATOM 22 C LIG 1 3.152 -0.726 2.030 0.00 0.00 +0.024 A ENDBRANCH 13 16 ENDBRANCH 2 12 TORSDOF 3