REMARK Name = BDB047146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.074 1.086 0.685 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.805 -0.300 0.611 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.512 -0.782 0.828 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.537 0.101 1.127 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.265 1.474 1.208 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.026 1.962 0.988 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.217 5.255 -0.334 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.244 3.869 0.126 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.368 3.691 1.303 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.030 2.213 1.602 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.397 1.530 0.444 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.510 2.269 -0.837 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.906 2.920 -0.959 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.877 -0.415 1.360 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.051 0.278 1.142 0.00 0.00 +0.116 A ATOM 16 N LIG 1 4.069 -0.573 1.471 0.00 0.00 -0.270 N ATOM 17 N LIG 1 3.644 -1.776 1.893 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 2.313 -1.682 1.817 0.00 0.00 +0.142 A BRANCH 16 19 ATOM 19 C LIG 1 5.492 -0.293 1.393 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 6.147 -1.033 0.221 0.00 0.00 +0.108 C BRANCH 20 21 ATOM 21 N LIG 1 7.570 -0.680 0.050 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 7.772 0.643 -0.582 0.00 0.00 +0.112 C ATOM 23 C LIG 1 8.178 0.569 -2.063 0.00 0.00 +0.175 C ATOM 24 O LIG 1 9.387 -0.169 -2.279 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 9.589 -1.214 -1.316 0.00 0.00 +0.175 C ATOM 26 C LIG 1 8.274 -1.733 -0.718 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.920 -1.117 0.320 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.767 -0.563 0.202 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.974 -2.485 0.250 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -2.060 -3.281 0.428 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.350 -2.992 -0.020 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -5.071 -2.784 -1.272 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -6.306 -3.307 -1.413 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -6.932 -4.083 -0.314 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -8.058 -4.548 -0.429 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -6.168 -4.237 0.815 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -6.586 -4.783 1.561 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -4.907 -3.716 0.964 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -4.405 -2.028 -2.377 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -5.098 -2.105 -3.545 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.310 -0.706 -2.083 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.155 -2.476 -2.643 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8