REMARK Name = BDB012094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.567 -0.294 -0.592 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.461 0.646 -0.617 0.00 0.00 -0.010 A ATOM 3 C LIG 1 0.366 2.003 0.016 0.00 0.00 +0.047 C ATOM 4 C LIG 1 1.612 0.178 -1.375 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.342 -1.035 -1.978 0.00 0.00 +0.060 A ATOM 6 S LIG 1 -0.188 -1.650 -1.581 0.00 0.00 -0.081 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.908 0.831 -1.582 0.00 0.00 +0.245 C ATOM 8 N LIG 1 3.364 1.554 -0.507 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.899 1.438 0.384 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.558 0.685 -2.613 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.690 2.126 -0.470 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 5.639 1.147 0.161 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.472 0.992 1.643 0.00 0.00 +0.254 A ATOM 14 O LIG 1 4.592 1.582 2.264 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 6.341 0.145 2.278 0.00 0.00 -0.319 N ATOM 16 H LIG 1 6.208 0.053 3.280 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 7.332 -0.583 1.645 0.00 0.00 +0.123 A ATOM 18 C LIG 1 7.470 -0.450 0.315 0.00 0.00 +0.034 A ATOM 19 C LIG 1 6.612 0.440 -0.456 0.00 0.00 -0.039 A ATOM 20 C LIG 1 6.914 0.467 -1.930 0.00 0.00 +0.044 C BRANCH 17 21 ATOM 21 C LIG 1 8.200 -1.492 2.487 0.00 0.00 +0.432 C ATOM 22 F LIG 1 8.870 -0.791 3.438 0.00 0.00 -0.164 F ATOM 23 F LIG 1 7.455 -2.420 3.140 0.00 0.00 -0.164 F ATOM 24 F LIG 1 9.128 -2.164 1.761 0.00 0.00 -0.164 F ENDBRANCH 17 21 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 N LIG 1 -1.750 -0.215 0.103 0.00 0.00 -0.322 N BRANCH 25 26 ATOM 26 C LIG 1 -3.028 -0.466 -0.592 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -3.979 0.744 -0.455 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.213 0.463 0.401 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -5.999 -0.802 -0.016 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.103 -1.868 -0.685 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -3.671 -1.793 -0.166 0.00 0.00 +0.024 C BRANCH 29 32 ATOM 32 N LIG 1 -7.216 -0.590 -0.825 0.00 0.00 -0.305 NA ATOM 33 C LIG 1 -7.030 0.257 -2.003 0.00 0.00 +0.104 C ATOM 34 C LIG 1 -8.329 -0.086 -0.017 0.00 0.00 +0.104 C ENDBRANCH 29 32 ENDBRANCH 25 26 BRANCH 25 36 ATOM 35 C LIG 1 -1.038 -1.280 2.230 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -1.722 -0.091 1.565 0.00 0.00 +0.102 C ENDBRANCH 25 36 ENDBRANCH 1 25 TORSDOF 8