REMARK Name = BDB054322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.350 -0.897 -0.289 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.935 -1.232 0.150 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -2.054 -1.056 -0.678 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -1.867 -0.528 -1.960 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.588 -0.189 -2.401 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.519 -0.373 -1.570 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.341 -1.125 0.626 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.679 -0.821 0.221 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.613 -1.164 1.379 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.104 -3.387 0.966 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.035 -1.920 0.858 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.040 -0.979 1.020 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.554 0.276 0.786 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.825 0.062 0.499 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.184 -1.261 0.524 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.871 1.025 0.162 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.564 2.394 0.122 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.542 3.339 -0.199 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.842 2.926 -0.484 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.164 1.571 -0.449 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.184 0.626 -0.128 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.434 -1.402 -0.179 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 -4.095 -0.179 0.443 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -5.491 -0.367 1.119 0.00 0.00 +0.202 C ATOM 25 N LIG 1 -6.000 0.610 0.151 0.00 0.00 -0.257 N ATOM 26 C LIG 1 -4.843 0.751 -0.541 0.00 0.00 +0.226 C ATOM 27 O LIG 1 -4.546 1.383 -1.528 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 -7.261 1.184 0.013 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -8.279 0.885 0.930 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -9.546 1.460 0.797 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -9.796 2.336 -0.251 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -11.011 2.885 -0.377 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -8.802 2.649 -1.168 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -7.535 2.074 -1.035 0.00 0.00 +0.026 A ENDBRANCH 25 28 BRANCH 24 35 ATOM 35 C LIG 1 -6.118 -1.798 1.097 0.00 0.00 +0.327 C ATOM 36 O LIG 1 -6.117 -2.625 2.002 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.711 -2.136 -0.075 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -7.059 -3.041 0.073 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 24 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10