REMARK Name = BDB022423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.093 2.092 -0.244 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.730 1.768 -0.116 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.112 1.650 1.142 0.00 0.00 -0.018 A ATOM 4 C LIG 1 2.892 1.883 2.285 0.00 0.00 +0.008 A ATOM 5 C LIG 1 4.239 2.229 2.177 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.833 2.339 0.921 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.686 1.298 1.257 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -0.294 1.999 0.542 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.638 1.652 0.665 0.00 0.00 +0.145 A ATOM 10 F LIG 1 -2.552 2.347 -0.033 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -2.057 0.606 1.494 0.00 0.00 +0.069 A ATOM 12 C LIG 1 -1.091 -0.100 2.205 0.00 0.00 +0.027 A ATOM 13 C LIG 1 0.264 0.244 2.087 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 N LIG 1 -3.442 0.337 1.541 0.00 0.00 -0.280 N ATOM 15 H LIG 1 -4.008 0.942 0.957 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.088 -0.594 2.317 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -3.591 -1.318 3.171 0.00 0.00 -0.271 OA BRANCH 16 18 ATOM 18 C LIG 1 -5.564 -0.643 2.118 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -6.200 -0.402 0.959 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -7.692 -0.503 0.797 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 N LIG 1 -8.045 -1.518 -0.203 0.00 0.00 -0.299 NA ATOM 22 C LIG 1 -7.915 -1.027 -1.585 0.00 0.00 +0.085 C ATOM 23 C LIG 1 -9.226 -0.326 -1.918 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -10.227 -0.846 -0.897 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -9.464 -1.897 -0.107 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 4.716 3.711 -2.025 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.767 2.235 -1.604 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 4.156 1.355 -2.697 0.00 0.00 +0.225 C ATOM 29 N LIG 1 4.372 0.015 -2.758 0.00 0.00 -0.268 N ATOM 30 H LIG 1 3.887 -0.446 -3.517 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 3.419 1.844 -3.564 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 5.106 -0.865 -2.008 0.00 0.00 +0.147 A ATOM 33 N LIG 1 5.058 -2.151 -2.379 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 5.834 -2.790 -1.491 0.00 0.00 -0.280 N ATOM 35 H LIG 1 5.936 -3.796 -1.568 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 6.399 -1.954 -0.582 0.00 0.00 +0.041 A ATOM 37 C LIG 1 5.944 -0.694 -0.885 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 7.332 -2.352 0.579 0.00 0.00 +0.037 C ATOM 39 C LIG 1 8.582 -3.134 0.275 0.00 0.00 +0.010 C ATOM 40 C LIG 1 8.682 -1.695 0.689 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9