REMARK Name = BDB029111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.201 -1.309 1.599 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.718 -0.168 2.149 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.897 0.124 1.497 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.628 1.306 1.902 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.013 1.993 2.957 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.812 1.572 3.511 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.662 3.190 3.444 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.675 1.667 1.372 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.105 -0.875 0.507 0.00 0.00 +0.018 A ATOM 10 N LIG 1 1.127 0.526 3.150 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.035 -1.750 0.601 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.189 -1.052 -0.439 0.00 0.00 +0.031 A ATOM 13 C LIG 1 3.970 -1.212 -1.800 0.00 0.00 +0.178 A ATOM 14 O LIG 1 2.761 -1.224 -2.433 0.00 0.00 -0.452 OA ATOM 15 C LIG 1 3.157 -1.418 -3.802 0.00 0.00 +0.467 C ATOM 16 O LIG 1 4.581 -1.522 -3.973 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 5.013 -1.376 -2.688 0.00 0.00 +0.209 A ATOM 18 C LIG 1 6.330 -1.391 -2.271 0.00 0.00 +0.175 A ATOM 19 C LIG 1 6.588 -1.212 -0.905 0.00 0.00 +0.082 A ATOM 20 C LIG 1 5.520 -1.060 0.005 0.00 0.00 +0.029 A BRANCH 19 21 ATOM 21 C LIG 1 7.964 -1.177 -0.353 0.00 0.00 +0.245 C ATOM 22 O LIG 1 8.226 -1.575 0.772 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 8.935 -0.651 -1.166 0.00 0.00 -0.325 N ATOM 24 H LIG 1 9.813 -0.469 -0.692 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 8.667 0.039 -1.861 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 7.307 -1.599 -3.203 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 8.138 -1.820 -2.742 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 9 12 BRANCH 1 28 ATOM 28 C LIG 1 -0.019 -1.966 2.031 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -1.526 -0.069 1.788 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.861 0.353 2.444 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.253 -1.367 1.386 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -1.943 -2.039 0.621 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 -4.580 1.236 0.034 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -4.690 2.458 0.590 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 -3.782 2.826 1.518 0.00 0.00 +0.235 A ATOM 36 F LIG 1 -3.938 4.051 2.048 0.00 0.00 -0.182 F ATOM 37 C LIG 1 -2.731 2.032 1.944 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 -1.644 2.614 3.153 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 -2.597 0.767 1.373 0.00 0.00 +0.060 A ATOM 40 C LIG 1 -3.531 0.386 0.405 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 -6.594 -1.003 0.346 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -6.013 -0.536 -0.991 0.00 0.00 +0.086 C ATOM 43 N LIG 1 -5.501 0.859 -0.934 0.00 0.00 -0.310 N ATOM 44 C LIG 1 -6.438 1.891 -1.407 0.00 0.00 +0.122 C ATOM 45 C LIG 1 -6.889 1.586 -2.861 0.00 0.00 +0.100 C ATOM 46 N LIG 1 -6.849 0.165 -3.274 0.00 0.00 -0.313 NA ATOM 47 H LIG 1 -5.883 -0.023 -3.553 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -7.112 -0.675 -2.092 0.00 0.00 +0.103 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7