REMARK Name = BDB001421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.348 -0.031 -0.157 0.00 0.00 -0.267 N ATOM 2 C LIG 1 1.261 -0.914 0.969 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.212 -1.831 1.167 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.183 -2.656 2.310 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.188 -2.575 3.265 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.243 -1.693 3.082 0.00 0.00 +0.016 A ATOM 7 I LIG 1 1.121 -3.780 4.952 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.854 -2.107 0.175 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.169 -3.282 -0.017 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.483 -1.055 -0.470 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -1.157 0.348 -0.197 0.00 0.00 +0.194 C ATOM 12 C LIG 1 2.281 -0.881 1.942 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.251 0.582 -0.768 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.399 1.350 -1.728 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.384 0.857 1.227 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -2.299 0.239 2.095 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.514 0.728 3.387 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.833 1.859 3.821 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.093 2.461 5.411 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.949 2.513 2.969 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.735 2.023 1.677 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 10 22 ATOM 22 C LIG 1 -2.464 -1.367 -1.532 0.00 0.00 +0.106 C ATOM 23 C LIG 1 -1.976 -0.884 -2.909 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 -3.885 -0.959 -1.139 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -4.636 -1.732 -0.219 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -5.923 -1.306 0.146 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -6.495 -0.176 -0.432 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 -8.082 0.309 0.020 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -5.782 0.570 -1.359 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.486 0.186 -1.704 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 -4.071 -2.782 0.519 0.00 0.00 -0.358 N ATOM 32 H LIG 1 -4.731 -3.479 0.849 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 -3.225 -3.212 0.139 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 10 22 BRANCH 1 34 ATOM 34 C LIG 1 2.673 0.356 -0.660 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 C LIG 1 3.096 1.771 -0.240 0.00 0.00 +0.179 C BRANCH 35 36 ATOM 36 O LIG 1 4.496 1.969 -0.440 0.00 0.00 -0.376 OA BRANCH 36 37 ATOM 37 C LIG 1 4.822 2.339 -1.785 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 C LIG 1 6.344 2.365 -1.951 0.00 0.00 +0.187 C BRANCH 38 40 ATOM 39 C LIG 1 6.820 0.327 -3.093 0.00 0.00 +0.194 C ATOM 40 O LIG 1 6.925 1.058 -1.880 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10