REMARK Name = BDB029990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.178 -0.132 -0.082 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.230 -0.902 -1.304 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.387 1.301 -0.068 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.348 -0.806 0.970 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.546 -1.778 0.678 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.767 -0.650 0.491 0.00 0.00 +0.262 C ATOM 7 N LIG 1 2.658 -0.008 1.015 0.00 0.00 -0.228 N ATOM 8 H LIG 1 2.549 1.006 0.931 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.757 -1.860 0.268 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 7.287 0.243 -0.600 0.00 0.00 +0.004 A ATOM 11 C LIG 1 6.116 -0.474 -0.301 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.971 0.171 0.195 0.00 0.00 +0.075 A ATOM 13 C LIG 1 5.005 1.550 0.389 0.00 0.00 +0.154 A ATOM 14 F LIG 1 3.925 2.198 0.857 0.00 0.00 -0.203 F ATOM 15 C LIG 1 6.161 2.273 0.098 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 6.207 3.979 0.342 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 7.298 1.628 -0.394 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 11.783 -0.947 -2.349 0.00 0.00 +0.150 C ATOM 19 N LIG 1 10.421 -0.993 -1.882 0.00 0.00 -0.339 N ATOM 20 C LIG 1 9.673 0.069 -1.454 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.448 -0.469 -1.113 0.00 0.00 +0.089 A ATOM 22 N LIG 1 8.454 -1.829 -1.327 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 9.650 -2.113 -1.791 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -1.319 -0.538 0.814 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.601 -0.280 0.001 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -2.919 1.212 -0.199 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.384 1.909 1.082 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.556 1.190 1.760 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -4.254 -0.304 1.952 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -3.805 -0.981 0.656 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -5.783 1.385 1.001 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -5.747 1.272 -0.011 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -7.030 1.197 1.565 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -7.217 1.016 2.765 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -8.168 1.262 0.569 0.00 0.00 +0.151 C BRANCH 35 36 ATOM 36 C LIG 1 -8.059 0.164 -0.455 0.00 0.00 +0.050 A ATOM 37 N LIG 1 -7.217 0.387 -1.499 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 -7.086 -0.603 -2.411 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -7.741 -1.819 -2.326 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -8.584 -2.037 -1.243 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -8.747 -1.035 -0.290 0.00 0.00 +0.024 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9