REMARK Name = BDB037679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.978 1.892 0.495 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.809 0.832 0.089 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.355 -0.429 -0.245 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.510 -1.248 -0.302 0.00 0.00 +0.092 A ATOM 5 N LIG 1 -3.609 -0.539 -0.006 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.088 -0.744 -0.430 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.876 0.571 -0.610 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.198 0.761 0.002 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.411 1.662 0.390 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.247 2.319 1.022 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.513 -1.606 0.756 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.354 -1.215 2.098 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.786 -2.043 3.138 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.386 -3.260 2.845 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.799 -4.050 3.845 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.565 -3.668 1.531 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.134 -2.843 0.491 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.162 1.786 -0.194 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.809 2.996 -0.801 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.775 3.985 -1.005 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.097 3.762 -0.622 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.461 2.545 -0.049 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.500 1.552 0.155 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.330 0.429 -0.500 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.756 0.858 0.315 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.062 -0.324 -1.384 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.549 -0.949 -2.305 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.532 -0.390 -1.153 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.236 0.633 -0.502 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.625 0.529 -0.303 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.299 -0.604 -0.785 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.604 -1.616 -1.447 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.225 -1.508 -1.633 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.382 1.643 0.379 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.730 2.635 -0.485 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.541 1.227 0.962 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.662 2.241 1.369 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.061 4.349 0.984 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.405 2.935 1.438 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 CA LIG 1 -2.583 -2.723 -0.605 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 N LIG 1 -2.114 -3.000 -2.014 0.00 0.00 -0.272 N ATOM 42 H LIG 1 -2.089 -4.023 -2.127 0.00 0.00 +0.159 HD BRANCH 41 43 ATOM 43 C LIG 1 -2.540 -2.299 -3.073 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -2.914 -1.701 -3.989 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -3.978 -3.351 -0.415 0.00 0.00 +0.185 C BRANCH 45 46 ATOM 46 O LIG 1 -3.914 -4.756 -0.705 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -4.821 -5.098 -0.602 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 4 40 TORSDOF 11