REMARK Name = BDB011414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.829 1.330 0.700 0.00 0.00 +0.097 A ATOM 2 C LIG 1 1.556 0.143 0.487 0.00 0.00 +0.071 A ATOM 3 N LIG 1 0.658 -0.937 0.461 0.00 0.00 -0.338 N ATOM 4 C LIG 1 -0.592 -0.424 0.627 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -1.991 -0.928 0.687 0.00 0.00 +0.159 C ATOM 6 N LIG 1 -2.708 0.341 1.052 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -1.821 1.457 1.082 0.00 0.00 +0.254 C ATOM 8 O LIG 1 -2.064 2.624 1.332 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.511 0.924 0.818 0.00 0.00 +0.075 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.075 0.407 1.344 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.759 1.566 1.430 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.120 1.626 1.699 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.750 2.938 1.753 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.900 0.486 1.897 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.108 0.510 2.116 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.148 -0.805 1.831 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.007 -2.271 2.113 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.831 -0.815 1.578 0.00 0.00 +0.050 A ENDBRANCH 6 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.482 -1.501 -0.636 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.961 -2.822 -0.700 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.421 -3.360 -1.905 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.409 -2.583 -3.060 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.970 -3.247 -4.543 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.944 -1.272 -3.020 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.483 -0.734 -1.816 0.00 0.00 +0.007 A ENDBRANCH 5 19 BRANCH 2 26 ATOM 26 C LIG 1 3.000 -0.015 0.283 0.00 0.00 +0.079 A ATOM 27 C LIG 1 3.618 0.035 -0.958 0.00 0.00 +0.230 A ATOM 28 N LIG 1 4.945 -0.111 -1.144 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 5.675 -0.298 -0.035 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.194 -0.359 1.214 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 3.862 -0.205 1.344 0.00 0.00 +0.131 A BRANCH 27 32 ATOM 32 O LIG 1 2.805 0.230 -2.062 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 3.523 0.346 -3.285 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 7.040 -0.460 -0.129 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 7.526 -0.347 -1.459 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 2 26 BRANCH 3 36 ATOM 36 C LIG 1 1.047 -2.342 0.303 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.886 -2.830 -1.135 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.375 -3.281 1.305 0.00 0.00 +0.030 C ENDBRANCH 3 36 BRANCH 1 39 ATOM 39 C LIG 1 1.338 2.699 0.775 0.00 0.00 +0.342 C ATOM 40 O LIG 1 0.623 3.691 0.733 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 2.695 2.754 0.895 0.00 0.00 -0.461 OA BRANCH 41 43 ATOM 42 C LIG 1 4.749 3.956 1.038 0.00 0.00 +0.048 C ATOM 43 C LIG 1 3.240 4.077 0.947 0.00 0.00 +0.229 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9