REMARK Name = BDB052222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.846 -2.157 -0.000 0.00 0.00 +0.065 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.020 -1.303 1.770 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.780 -2.516 1.123 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.532 -2.791 0.557 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.503 -1.850 0.627 0.00 0.00 -0.045 A ATOM 6 C LIG 1 0.262 -0.644 1.295 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.989 -0.371 1.862 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 -3.290 -1.163 2.250 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.680 0.077 2.849 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 -4.026 1.145 1.811 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 -4.421 -0.511 -1.097 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -5.364 0.127 -0.163 0.00 0.00 +0.126 A ATOM 13 C LIG 1 -5.246 0.807 1.030 0.00 0.00 +0.086 A ATOM 14 N LIG 1 -6.495 1.183 1.472 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 -7.319 0.720 0.549 0.00 0.00 +0.228 A ATOM 16 O LIG 1 -6.692 0.064 -0.479 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 -8.775 0.811 0.483 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -9.508 0.256 -0.578 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -10.902 0.356 -0.615 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -11.581 1.014 0.409 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -10.869 1.571 1.469 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -9.476 1.470 1.505 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 2.307 -1.230 -1.159 0.00 0.00 +0.170 C BRANCH 23 24 ATOM 24 N LIG 1 2.707 0.162 -0.772 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 3.169 0.971 -1.933 0.00 0.00 +0.102 C ATOM 26 C LIG 1 4.545 0.573 -2.508 0.00 0.00 +0.125 C ATOM 27 N LIG 1 5.590 0.577 -1.439 0.00 0.00 -0.174 NA ATOM 28 C LIG 1 5.175 -0.234 -0.256 0.00 0.00 +0.125 C ATOM 29 C LIG 1 3.785 0.213 0.243 0.00 0.00 +0.102 C BRANCH 27 30 ATOM 30 S LIG 1 7.152 0.234 -2.039 0.00 0.00 +0.064 S ATOM 31 O LIG 1 7.242 -1.208 -2.151 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 7.411 1.078 -3.185 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 8.220 0.749 -0.738 0.00 0.00 +0.140 A ATOM 34 C LIG 1 8.225 2.084 -0.357 0.00 0.00 +0.150 A ATOM 35 F LIG 1 7.427 2.981 -0.948 0.00 0.00 -0.203 F ATOM 36 C LIG 1 9.065 2.515 0.666 0.00 0.00 +0.040 A ATOM 37 C LIG 1 9.906 1.603 1.306 0.00 0.00 +0.003 A ATOM 38 C LIG 1 9.904 0.261 0.921 0.00 0.00 +0.002 A ATOM 39 C LIG 1 9.062 -0.172 -0.105 0.00 0.00 +0.031 A ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 40 ATOM 40 C LIG 1 1.181 -1.240 -2.213 0.00 0.00 +0.322 C ATOM 41 O LIG 1 0.377 -0.362 -2.481 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 1.146 -2.403 -2.904 0.00 0.00 -0.480 OA ATOM 43 H LIG 1 0.390 -2.277 -3.516 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 23 40 ENDBRANCH 1 23 TORSDOF 12