REMARK Name = BDB056803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.019 0.402 -0.151 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.492 0.705 -0.468 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.435 -0.359 0.129 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.848 0.014 -0.029 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.754 -0.402 0.943 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.421 -1.117 1.888 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 3.204 0.806 -1.205 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.241 0.565 -2.358 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.788 0.862 -1.981 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 5.192 0.072 0.778 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 6.061 -0.290 1.983 0.00 0.00 +0.024 C BRANCH 11 12 ATOM 12 C LIG 1 7.544 0.045 1.796 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 N LIG 1 7.821 1.476 1.681 0.00 0.00 -0.319 NA ATOM 14 H LIG 1 7.058 2.026 2.074 0.00 0.00 +0.122 HD ATOM 15 C LIG 1 8.112 1.893 0.320 0.00 0.00 +0.101 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 16 C LIG 1 -1.696 -0.682 2.176 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -1.259 0.424 1.387 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -1.020 1.659 2.050 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -1.198 1.817 3.422 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -1.625 0.744 4.184 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.872 -0.488 3.573 0.00 0.00 +0.049 A ATOM 22 CL LIG 1 -2.413 -1.764 4.623 0.00 0.00 -0.083 Cl BRANCH 16 25 ATOM 23 C LIG 1 -3.545 -3.637 0.669 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -3.264 -2.360 1.177 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -1.972 -2.018 1.613 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -0.963 -2.991 1.550 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -1.234 -4.266 1.051 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.518 -4.588 0.614 0.00 0.00 +0.003 A BRANCH 23 30 ATOM 29 C LIG 1 -5.785 -4.514 1.376 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.940 -3.991 0.225 0.00 0.00 +0.032 C ENDBRANCH 23 30 ENDBRANCH 16 25 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 O LIG 1 -1.303 -0.870 -0.729 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -1.534 -0.763 -1.664 0.00 0.00 +0.211 HD ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 C LIG 1 -1.963 1.436 -0.843 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 -3.463 1.167 -0.618 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 -4.355 2.224 -1.269 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 N LIG 1 -4.351 2.147 -2.712 0.00 0.00 -0.281 N ATOM 37 H LIG 1 -4.967 1.504 -3.190 0.00 0.00 +0.152 HD ATOM 38 C LIG 1 -3.562 2.920 -3.506 0.00 0.00 +0.400 C ATOM 39 O LIG 1 -2.751 3.745 -3.115 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.812 2.617 -4.802 0.00 0.00 -0.454 OA ATOM 41 C LIG 1 -3.039 3.375 -5.733 0.00 0.00 +0.282 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14