REMARK Name = BDB040903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.287 -0.951 1.657 0.00 0.00 -0.313 N ATOM 2 C LIG 1 -1.939 -0.042 0.841 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.736 1.328 0.836 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.826 1.848 0.097 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.555 0.872 -0.455 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.230 3.262 -0.104 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.641 1.961 1.637 0.00 0.00 +0.076 C ATOM 8 C LIG 1 0.422 0.890 2.030 0.00 0.00 +0.102 C ATOM 9 N LIG 1 -2.879 -0.278 -0.169 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.323 -0.329 2.634 0.00 0.00 +0.129 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.076 3.154 0.881 0.00 0.00 -0.038 A ATOM 12 C LIG 1 0.111 4.366 1.575 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.645 5.485 0.933 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.005 5.402 -0.405 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.516 6.476 -1.020 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.842 4.220 -1.113 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.308 3.099 -0.473 0.00 0.00 +0.007 A ENDBRANCH 7 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.124 -1.450 -0.943 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.199 -2.501 -0.983 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.450 -3.630 -1.766 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.617 -3.711 -2.524 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.531 -2.659 -2.510 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.285 -1.528 -1.729 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 8 24 ATOM 24 N LIG 1 1.261 0.433 0.911 0.00 0.00 -0.306 N ATOM 25 H LIG 1 0.763 0.202 0.064 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.500 -0.124 1.133 0.00 0.00 +0.244 C ATOM 27 O LIG 1 3.076 -0.068 2.215 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.137 -0.810 -0.024 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.536 -0.801 -0.108 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.190 -1.425 -1.179 0.00 0.00 -0.050 A ATOM 31 C LIG 1 6.689 -1.433 -1.250 0.00 0.00 +0.044 C ATOM 32 C LIG 1 4.429 -2.090 -2.147 0.00 0.00 +0.003 A ATOM 33 C LIG 1 3.036 -2.117 -2.058 0.00 0.00 +0.001 A ATOM 34 C LIG 1 2.388 -1.482 -0.998 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 8 24 BRANCH 1 36 ATOM 35 C LIG 1 -1.327 -3.264 2.560 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.129 -1.999 2.292 0.00 0.00 +0.103 C ENDBRANCH 1 36 TORSDOF 5