REMARK Name = BDB041121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.605 -0.940 -1.445 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.091 -1.676 -1.515 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.901 -1.449 -1.403 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.217 -2.723 -1.855 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.513 -3.200 -1.804 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.474 -4.509 -2.334 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.159 -4.748 -2.670 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.546 -2.477 -1.322 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -4.181 -1.252 -0.887 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.382 -3.668 -2.377 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.933 -0.719 -0.915 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.261 -0.391 -0.369 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.211 0.277 0.885 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -6.280 1.125 1.249 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.394 1.288 0.425 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.463 0.612 -0.784 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.409 -0.214 -1.175 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.044 0.103 1.855 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -3.188 1.370 1.910 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -4.505 -0.297 3.264 0.00 0.00 +0.012 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.322 0.105 -0.480 0.00 0.00 +0.138 C BRANCH 21 26 ATOM 22 C LIG 1 3.375 0.271 0.485 0.00 0.00 +0.131 A ATOM 23 C LIG 1 3.929 0.965 -0.604 0.00 0.00 +0.059 A ATOM 24 C LIG 1 3.071 1.417 -1.619 0.00 0.00 +0.015 A ATOM 25 C LIG 1 1.702 1.145 -1.577 0.00 0.00 +0.006 A ATOM 26 C LIG 1 1.155 0.420 -0.511 0.00 0.00 -0.027 A ATOM 27 C LIG 1 2.004 -0.023 0.514 0.00 0.00 +0.051 A BRANCH 23 28 ATOM 28 C LIG 1 5.356 1.291 -0.709 0.00 0.00 +0.145 A ATOM 29 N LIG 1 6.404 0.400 -0.615 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.331 -1.034 -0.468 0.00 0.00 +0.150 C ATOM 31 C LIG 1 7.574 1.097 -0.761 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.208 2.412 -0.985 0.00 0.00 +0.162 A ATOM 33 N LIG 1 5.825 2.502 -0.966 0.00 0.00 -0.223 NA BRANCH 32 34 ATOM 34 C LIG 1 8.092 3.602 -1.216 0.00 0.00 +0.436 C ATOM 35 F LIG 1 7.558 4.500 -2.088 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.357 4.275 -0.062 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.301 3.239 -1.733 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 23 28 BRANCH 22 39 ATOM 38 C LIG 1 3.736 0.174 2.798 0.00 0.00 +0.277 C ATOM 39 O LIG 1 4.211 -0.150 1.490 0.00 0.00 -0.494 OA ENDBRANCH 22 39 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 8