REMARK Name = BDB011583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.131 1.003 0.245 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.076 0.350 0.880 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.080 0.898 0.365 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.506 0.608 0.640 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -3.374 1.591 -0.075 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -2.892 2.599 -0.922 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -1.541 2.666 -1.132 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -1.182 3.397 -1.726 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -3.600 3.447 -1.470 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.663 1.869 -0.484 0.00 0.00 +0.150 A ATOM 11 N LIG 1 0.678 1.932 -0.587 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.773 1.582 0.255 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.781 1.433 -0.722 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -5.499 1.252 -2.188 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -7.132 1.449 -0.323 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -7.485 1.578 1.018 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -6.489 1.707 1.975 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -6.912 1.868 3.635 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -5.146 1.713 1.604 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.925 -0.843 0.350 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.705 -1.522 -0.873 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -1.979 -0.917 -2.045 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.140 -2.856 -1.008 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.803 -3.505 0.029 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.326 -5.130 -0.171 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.041 -2.847 1.225 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.607 -1.531 1.382 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 3.329 1.459 1.343 0.00 0.00 +0.131 A ATOM 29 C LIG 1 2.554 0.730 0.428 0.00 0.00 +0.060 A ATOM 30 C LIG 1 3.181 -0.223 -0.384 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.553 -0.474 -0.252 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.306 0.226 0.701 0.00 0.00 +0.016 A ATOM 33 C LIG 1 4.692 1.194 1.499 0.00 0.00 +0.047 A BRANCH 31 34 ATOM 34 C LIG 1 5.161 -1.518 -1.120 0.00 0.00 +0.244 C ATOM 35 N LIG 1 6.488 -1.330 -1.460 0.00 0.00 -0.309 N ATOM 36 H LIG 1 6.843 -0.382 -1.390 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 4.482 -2.456 -1.524 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 7.094 -2.193 -2.467 0.00 0.00 +0.132 C BRANCH 38 39 ATOM 39 C LIG 1 8.607 -1.989 -2.529 0.00 0.00 +0.174 C BRANCH 39 40 ATOM 40 O LIG 1 9.212 -2.305 -1.278 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 8.533 -2.178 -0.590 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 34 BRANCH 28 43 ATOM 42 C LIG 1 3.088 3.711 1.745 0.00 0.00 +0.277 C ATOM 43 O LIG 1 2.726 2.385 2.158 0.00 0.00 -0.494 OA ENDBRANCH 28 43 ENDBRANCH 1 29 BRANCH 2 44 ATOM 44 C LIG 1 0.137 -0.710 1.886 0.00 0.00 +0.083 C ATOM 45 C LIG 1 0.934 -0.344 3.138 0.00 0.00 +0.030 C ATOM 46 C LIG 1 0.578 -2.053 1.305 0.00 0.00 +0.030 C ENDBRANCH 2 44 TORSDOF 9