REMARK Name = BDB011235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.501 -0.234 -1.313 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.438 -0.887 -0.511 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.630 -0.251 -0.701 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -3.021 -0.389 -0.203 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.656 0.741 -0.946 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.763 1.383 -1.838 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.967 2.252 -2.668 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.492 0.746 -1.618 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.160 0.775 -2.019 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.050 1.018 -0.856 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.579 2.328 -0.875 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.742 3.581 -0.874 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.977 2.511 -0.839 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.845 1.428 -0.728 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -7.321 0.147 -0.652 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -8.379 -1.202 -0.498 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.943 -0.060 -0.712 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.151 -0.250 1.304 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.698 0.897 1.980 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.825 1.006 3.366 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.409 -0.029 4.091 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.565 0.102 5.799 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.868 -1.172 3.440 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.740 -1.282 2.053 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.438 -1.383 -2.426 0.00 0.00 +0.129 A ATOM 26 C LIG 1 1.928 -0.558 -1.403 0.00 0.00 +0.041 A ATOM 27 C LIG 1 2.805 0.033 -0.482 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.180 -0.208 -0.554 0.00 0.00 +0.040 A ATOM 29 C LIG 1 4.682 -1.052 -1.551 0.00 0.00 +0.017 A ATOM 30 C LIG 1 3.815 -1.632 -2.483 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.064 0.426 0.461 0.00 0.00 +0.267 C ATOM 32 N LIG 1 6.357 0.685 0.042 0.00 0.00 -0.190 N ATOM 33 H LIG 1 6.514 0.851 -0.947 0.00 0.00 +0.183 HD ATOM 34 O LIG 1 4.619 0.697 1.571 0.00 0.00 -0.268 OA BRANCH 32 35 ATOM 35 O LIG 1 7.049 1.591 0.888 0.00 0.00 -0.277 OA BRANCH 35 36 ATOM 36 C LIG 1 7.947 0.839 1.717 0.00 0.00 +0.218 C BRANCH 36 37 ATOM 37 C LIG 1 8.597 1.800 2.705 0.00 0.00 +0.186 C BRANCH 37 38 ATOM 38 O LIG 1 9.397 2.757 2.009 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 8.795 3.195 1.378 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 31 BRANCH 25 41 ATOM 40 C LIG 1 2.013 -2.600 -4.438 0.00 0.00 +0.277 C ATOM 41 O LIG 1 1.520 -1.918 -3.293 0.00 0.00 -0.494 OA ENDBRANCH 25 41 ENDBRANCH 1 26 BRANCH 2 42 ATOM 42 C LIG 1 -0.253 -2.035 0.377 0.00 0.00 +0.081 C ATOM 43 C LIG 1 0.352 -3.263 -0.304 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.488 -1.672 1.662 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 10