REMARK Name = BDB020042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.914 -0.035 0.895 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.639 -1.098 0.340 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.789 -0.859 -0.429 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.214 0.472 -0.598 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.512 1.549 -0.032 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.355 1.281 0.712 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.565 -1.963 -1.018 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -3.043 -2.881 -1.946 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -1.633 -2.815 -2.455 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -3.886 -3.908 -2.398 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.194 -3.971 -1.947 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -6.011 -4.941 -2.374 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -5.636 -3.015 -1.057 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -4.856 -2.014 -0.588 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.057 -1.381 1.382 0.00 0.00 -0.307 N ATOM 16 H LIG 1 0.874 -1.850 0.507 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.315 -0.264 1.704 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.638 0.540 2.570 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.359 -1.606 1.970 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.091 -1.379 -0.683 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.405 -0.021 -0.626 0.00 0.00 +0.091 A ATOM 22 C LIG 1 4.745 0.827 0.271 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.768 0.306 1.119 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.444 -1.060 1.079 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.108 -1.890 0.167 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 6.706 -1.841 -2.364 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.658 -2.302 -1.519 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.141 2.137 0.216 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 4.486 3.043 1.097 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.997 2.969 -0.234 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -3.291 3.619 1.023 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -2.567 4.638 1.605 0.00 0.00 +0.296 A ATOM 33 N LIG 1 -1.496 5.234 1.226 0.00 0.00 -0.250 NA ATOM 34 H LIG 1 -1.165 4.844 0.347 0.00 0.00 +0.191 HD ATOM 35 O LIG 1 -3.162 5.030 2.800 0.00 0.00 -0.431 OA ATOM 36 C LIG 1 -4.259 4.165 2.866 0.00 0.00 +0.217 A ATOM 37 C LIG 1 -4.352 3.336 1.836 0.00 0.00 +0.129 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8