REMARK Name = BDB004561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.040 0.021 -3.321 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.906 0.290 -2.246 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.655 1.468 -2.199 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.525 2.390 -3.245 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.667 2.139 -4.317 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.076 0.961 -4.354 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.524 1.809 -1.141 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.022 2.679 -1.246 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -2.906 1.016 -0.068 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -3.666 1.760 0.826 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -3.607 2.761 0.723 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -2.619 -0.164 0.077 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.330 1.294 1.981 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -4.486 -0.056 2.299 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -5.168 -0.419 3.458 0.00 0.00 +0.125 A ATOM 16 F LIG 1 -5.314 -1.717 3.756 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.704 0.537 4.311 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -5.561 1.885 3.999 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -4.879 2.261 2.837 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 C LIG 1 0.787 -1.247 -3.337 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 N LIG 1 2.111 -1.011 -2.761 0.00 0.00 -0.324 N ATOM 22 H LIG 1 2.414 -0.061 -2.956 0.00 0.00 +0.148 HD BRANCH 21 26 ATOM 23 C LIG 1 4.761 -0.898 1.300 0.00 0.00 +0.063 A ATOM 24 C LIG 1 3.545 -1.190 0.646 0.00 0.00 +0.088 A ATOM 25 C LIG 1 3.482 -0.967 -0.744 0.00 0.00 +0.041 A ATOM 26 C LIG 1 2.251 -1.246 -1.375 0.00 0.00 +0.130 A ATOM 27 N LIG 1 1.214 -1.762 -0.704 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 1.364 -1.933 0.607 0.00 0.00 +0.223 A ATOM 29 C LIG 1 4.623 -0.492 -1.441 0.00 0.00 +0.013 A ATOM 30 C LIG 1 5.811 -0.217 -0.780 0.00 0.00 +0.002 A ATOM 31 N LIG 1 2.469 -1.667 1.312 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 5.878 -0.416 0.589 0.00 0.00 +0.015 A BRANCH 23 36 ATOM 33 N LIG 1 3.920 -1.521 3.526 0.00 0.00 -0.325 N ATOM 34 H LIG 1 4.051 -1.662 4.516 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 3.029 -1.753 3.094 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 4.964 -1.074 2.773 0.00 0.00 +0.244 C ATOM 37 O LIG 1 6.040 -0.823 3.307 0.00 0.00 -0.270 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6