REMARK Name = BDB011944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.340 -0.629 0.074 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.164 0.005 -0.654 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.090 -0.324 -1.819 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.601 0.907 0.073 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.247 1.383 1.381 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.081 1.705 1.762 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.314 2.183 3.069 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.278 2.360 3.984 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.022 2.073 3.605 0.00 0.00 +0.002 A ATOM 10 N LIG 1 2.202 1.650 0.860 0.00 0.00 -0.266 N ATOM 11 C LIG 1 3.115 2.717 0.829 0.00 0.00 +0.241 C ATOM 12 O LIG 1 2.928 3.791 1.411 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -1.279 1.599 2.318 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.449 0.408 0.122 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.573 -2.777 -0.177 0.00 0.00 +0.230 C ATOM 16 N LIG 1 1.734 -1.820 -0.686 0.00 0.00 -0.301 N ATOM 17 H LIG 1 1.322 -1.911 -1.613 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.120 -2.632 0.916 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 2.836 -3.994 -1.105 0.00 0.00 +0.137 C ATOM 20 C LIG 1 1.549 -4.606 -1.659 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 3.020 -5.793 0.578 0.00 0.00 +0.101 C ATOM 22 N LIG 1 3.706 -4.986 -0.424 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.438 -4.455 0.057 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -1.864 1.333 -0.530 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.112 0.448 -0.410 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.330 0.958 -0.990 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.518 0.189 -0.901 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -6.723 0.659 -1.450 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.786 1.889 -2.099 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.641 2.661 -2.207 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.496 -1.050 -0.262 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.319 -1.549 0.289 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -4.437 2.204 -1.663 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.127 -0.823 0.216 0.00 0.00 +0.125 A BRANCH 34 35 ATOM 35 O LIG 1 -1.962 -1.284 0.770 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -1.876 -2.666 1.097 0.00 0.00 +0.277 C ENDBRANCH 34 35 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 37 ATOM 37 C LIG 1 4.385 2.571 0.040 0.00 0.00 +0.261 C BRANCH 37 38 ATOM 38 S LIG 1 4.242 3.436 -1.498 0.00 0.00 -0.025 S ATOM 39 O LIG 1 3.110 2.891 -2.224 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 5.561 3.420 -2.106 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 3.877 5.127 -1.081 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 11 37 TORSDOF 8