REMARK Name = BDB041994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.035 2.488 2.264 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -1.654 2.227 0.802 0.00 0.00 +0.087 C ATOM 3 N LIG 1 -0.521 1.288 0.729 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.762 1.799 0.898 0.00 0.00 +0.247 C ATOM 5 O LIG 1 1.012 2.986 1.084 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -0.828 -0.038 0.182 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -2.225 -0.548 0.589 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -3.357 0.393 0.394 0.00 0.00 -0.288 NA ATOM 9 C LIG 1 -2.870 1.726 -0.021 0.00 0.00 +0.107 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.912 0.877 0.850 0.00 0.00 +0.040 A ATOM 11 C LIG 1 2.874 1.055 -0.157 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.970 0.209 -0.162 0.00 0.00 -0.014 A ATOM 13 C LIG 1 5.118 0.146 -1.112 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.976 -0.871 -0.510 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.341 -1.513 0.550 0.00 0.00 +0.251 C ATOM 16 O LIG 1 5.711 -2.505 1.145 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.103 -0.778 0.815 0.00 0.00 +0.077 A ATOM 18 C LIG 1 3.173 -0.947 1.819 0.00 0.00 +0.137 A ATOM 19 F LIG 1 3.312 -1.888 2.759 0.00 0.00 -0.205 F ATOM 20 C LIG 1 2.066 -0.104 1.848 0.00 0.00 +0.052 A BRANCH 14 21 ATOM 21 C LIG 1 7.141 -1.447 -1.194 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.569 -0.631 -2.425 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.916 -0.612 -3.468 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.640 0.215 -2.268 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.853 0.807 -3.059 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.262 0.558 -1.095 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.017 1.525 -1.044 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.914 -0.260 0.124 0.00 0.00 +0.098 C ATOM 29 C LIG 1 8.355 -1.618 -0.273 0.00 0.00 +0.041 C ENDBRANCH 14 21 ENDBRANCH 4 10 BRANCH 8 30 ATOM 30 C LIG 1 -4.399 -0.150 -0.525 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.980 -1.496 -0.065 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.242 -1.770 1.288 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.783 -2.997 1.678 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.078 -3.965 0.721 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.837 -3.706 -0.627 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.295 -2.481 -1.019 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.544 0.832 -0.801 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.288 1.407 0.243 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.332 2.294 -0.028 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.650 2.615 -1.345 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.926 2.050 -2.393 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.881 1.163 -2.125 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 8 30 TORSDOF 5