REMARK Name = BDB005246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 -0.024 0.020 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.331 -0.253 0.940 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.737 0.438 0.457 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.128 0.781 0.813 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.473 1.683 -0.332 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.355 1.946 -1.170 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.239 2.738 -2.091 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.307 1.101 -0.649 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.988 0.832 -0.926 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.706 2.396 -0.406 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.356 2.689 -1.627 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.893 2.212 -2.978 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.548 3.446 -1.615 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.125 3.869 -0.421 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.510 3.543 0.777 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.212 4.050 2.265 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.318 2.818 0.789 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.091 -0.388 0.981 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.288 -1.429 0.040 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.524 -1.540 -1.253 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.215 -2.452 0.326 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.952 -2.446 1.508 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -6.077 -3.708 1.824 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.777 -1.429 2.432 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.857 -0.413 2.171 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.985 -1.954 0.068 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.722 -0.578 0.100 0.00 0.00 +0.059 A ATOM 28 C LIG 1 3.806 0.311 0.160 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.127 -0.158 0.242 0.00 0.00 -0.029 A ATOM 30 C LIG 1 5.358 -1.541 0.249 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.291 -2.436 0.170 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 1.697 -3.169 -1.389 0.00 0.00 +0.277 C ATOM 33 O LIG 1 1.968 -2.872 -0.017 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.283 0.808 0.267 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 6.776 1.046 -1.070 0.00 0.00 -0.311 N ATOM 36 H LIG 1 6.151 1.509 -1.716 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 7.855 0.358 -1.572 0.00 0.00 +0.210 C ATOM 38 O LIG 1 8.534 -0.426 -0.917 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 8.138 0.637 -3.024 0.00 0.00 +0.109 C ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 0.452 -0.965 2.208 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.140 -0.069 3.408 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -0.364 -2.255 2.253 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7