REMARK Name = BDB055024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 1.329 1.923 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.077 0.084 1.653 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.306 -0.034 1.480 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.136 1.089 1.581 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.564 2.329 1.863 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.821 2.448 2.036 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.512 0.888 1.390 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.830 -0.051 1.156 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.531 1.824 1.394 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -3.425 3.031 1.597 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.911 1.182 1.170 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -4.801 -0.079 0.387 0.00 0.00 -0.291 NA ATOM 13 C LIG 1 -6.082 -0.811 0.392 0.00 0.00 +0.116 C ATOM 14 C LIG 1 -6.952 -0.216 -0.726 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -5.957 0.483 -1.649 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -4.587 0.196 -1.048 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 O LIG 1 -7.654 -1.207 -1.472 0.00 0.00 -0.373 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.736 -1.785 -0.744 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -9.464 -2.780 -1.638 0.00 0.00 +0.184 C BRANCH 19 20 ATOM 20 O LIG 1 -10.549 -3.368 -0.934 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 -11.000 -3.961 -1.559 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 S LIG 1 3.404 1.496 2.164 0.00 0.00 -0.048 S BRANCH 22 29 ATOM 23 C LIG 1 5.859 0.480 -0.674 0.00 0.00 +0.153 A ATOM 24 C LIG 1 5.099 0.841 -1.844 0.00 0.00 +0.105 A ATOM 25 N LIG 1 3.861 1.379 -1.660 0.00 0.00 -0.234 N ATOM 26 C LIG 1 3.300 1.652 -2.879 0.00 0.00 +0.113 A ATOM 27 C LIG 1 4.194 1.280 -3.859 0.00 0.00 +0.022 A ATOM 28 N LIG 1 3.292 1.601 -0.475 0.00 0.00 -0.139 NA ATOM 29 C LIG 1 4.027 1.247 0.530 0.00 0.00 +0.214 A ATOM 30 C LIG 1 5.340 0.764 -3.202 0.00 0.00 +0.033 A ATOM 31 N LIG 1 5.281 0.702 0.466 0.00 0.00 -0.203 NA BRANCH 23 32 ATOM 32 N LIG 1 7.123 -0.059 -0.825 0.00 0.00 -0.281 N ATOM 33 H LIG 1 7.464 -0.131 -1.771 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 11.074 -1.829 1.560 0.00 0.00 +0.065 C ATOM 35 C LIG 1 9.761 -1.285 1.155 0.00 0.00 +0.035 A ATOM 36 N LIG 1 8.777 -0.998 2.056 0.00 0.00 -0.280 N ATOM 37 H LIG 1 8.794 -1.105 3.065 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 7.660 -0.522 1.495 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 7.917 -0.473 0.187 0.00 0.00 +0.146 A ATOM 40 C LIG 1 9.229 -0.955 -0.072 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11