REMARK Name = BDB041229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.986 -1.343 -0.320 0.00 0.00 +0.167 A ATOM 2 N LIG 1 -2.735 -0.877 -0.176 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.738 -1.586 -0.738 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -1.974 -2.753 -1.466 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.295 -3.145 -1.541 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.314 -2.468 -0.974 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -7.017 -2.351 0.443 0.00 0.00 +0.070 C ATOM 8 C LIG 1 -6.382 -1.026 0.642 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -5.066 -0.607 0.301 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -5.029 0.717 0.702 0.00 0.00 +0.151 A ATOM 11 O LIG 1 -6.224 1.040 1.271 0.00 0.00 -0.358 OA ATOM 12 N LIG 1 -7.075 -0.042 1.228 0.00 0.00 -0.083 NA BRANCH 10 13 ATOM 13 C LIG 1 -4.011 1.812 0.654 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -3.271 1.913 1.987 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -4.639 3.159 0.285 0.00 0.00 +0.015 C ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 3 16 ATOM 16 N LIG 1 -0.417 -1.099 -0.654 0.00 0.00 -0.322 N ATOM 17 H LIG 1 0.216 -1.874 -0.474 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -0.222 0.003 0.276 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 1.251 0.338 0.344 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.910 0.863 -0.776 0.00 0.00 +0.006 A ATOM 21 C LIG 1 3.269 1.183 -0.716 0.00 0.00 +0.012 A ATOM 22 C LIG 1 4.001 0.973 0.459 0.00 0.00 +0.017 A ATOM 23 C LIG 1 3.340 0.464 1.583 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.979 0.142 1.526 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 5.422 1.326 0.490 0.00 0.00 +0.141 A ATOM 26 N LIG 1 6.447 0.516 0.933 0.00 0.00 -0.333 N ATOM 27 C LIG 1 6.343 -0.852 1.384 0.00 0.00 +0.150 C ATOM 28 C LIG 1 7.623 1.206 0.812 0.00 0.00 +0.119 A ATOM 29 C LIG 1 7.291 2.426 0.254 0.00 0.00 +0.162 A ATOM 30 N LIG 1 5.919 2.468 0.047 0.00 0.00 -0.224 NA BRANCH 29 31 ATOM 31 C LIG 1 8.193 3.569 -0.111 0.00 0.00 +0.436 C ATOM 32 F LIG 1 9.502 3.277 0.136 0.00 0.00 -0.164 F ATOM 33 F LIG 1 8.116 3.892 -1.429 0.00 0.00 -0.164 F ATOM 34 F LIG 1 7.914 4.696 0.595 0.00 0.00 -0.164 F ENDBRANCH 29 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 4 35 ATOM 35 O LIG 1 -0.892 -3.391 -2.003 0.00 0.00 -0.429 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.140 -4.488 -2.869 0.00 0.00 +0.541 C ATOM 37 F LIG 1 -1.733 -5.484 -2.169 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.981 -4.112 -3.861 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9