REMARK Name = BDB025051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.762 0.722 0.471 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.536 1.039 1.086 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.592 2.203 1.990 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.728 3.511 1.192 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.422 2.267 2.968 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.111 2.230 2.212 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.067 1.010 1.337 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.818 0.425 1.023 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.438 0.834 1.388 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.287 -0.028 0.859 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.605 -1.009 0.159 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.748 -0.734 0.268 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.897 -1.383 -0.182 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.132 -0.786 0.117 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.253 0.424 0.821 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.843 1.155 0.868 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.143 -2.182 -0.533 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.635 -3.256 0.453 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.142 -4.522 -0.258 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.941 -4.234 -1.537 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.361 -2.774 -1.662 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.148 -1.847 -1.651 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -0.990 -5.451 -0.578 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.173 -5.135 -0.761 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.381 -6.735 -0.680 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -0.560 -7.228 -0.893 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.910 -0.300 -1.306 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.666 -0.040 -0.654 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.773 0.071 1.051 0.00 0.00 +0.111 C BRANCH 29 30 ATOM 30 C LIG 1 -3.437 1.157 0.237 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.946 2.461 0.205 0.00 0.00 +0.118 A ATOM 32 N LIG 1 -3.520 3.477 -0.483 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 -4.651 3.193 -1.156 0.00 0.00 +0.220 A ATOM 34 C LIG 1 -5.227 1.935 -1.188 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -4.617 0.907 -0.472 0.00 0.00 +0.011 A BRANCH 33 36 ATOM 36 O LIG 1 -5.270 4.168 -1.900 0.00 0.00 -0.417 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.773 5.458 -1.603 0.00 0.00 +0.542 C ATOM 38 F LIG 1 -5.271 6.294 -2.556 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -5.311 5.875 -0.428 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8