REMARK Name = BDB042091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.549 1.678 -2.586 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.112 0.350 -2.140 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.405 0.539 -1.999 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -1.754 1.203 -0.648 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.263 1.246 -0.379 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -3.871 -0.099 -0.445 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.638 -0.667 -1.788 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.141 -0.803 -2.081 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.735 1.476 -3.182 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -0.391 2.039 -3.648 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.940 1.702 -3.050 0.00 0.00 +0.122 C BRANCH 11 18 ATOM 12 N LIG 1 6.627 -0.095 0.371 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.873 0.873 1.022 0.00 0.00 +0.248 C ATOM 14 O LIG 1 6.035 1.340 2.131 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 4.784 1.243 0.112 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.804 2.205 0.263 0.00 0.00 +0.014 A ATOM 17 C LIG 1 2.878 2.348 -0.774 0.00 0.00 +0.008 A ATOM 18 C LIG 1 2.939 1.526 -1.928 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.955 0.567 -2.031 0.00 0.00 +0.133 A ATOM 20 F LIG 1 4.047 -0.218 -3.113 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.870 0.428 -1.011 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.005 -0.521 -0.877 0.00 0.00 +0.147 C BRANCH 12 29 ATOM 23 O LIG 1 9.811 -2.604 4.103 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 9.163 -2.035 3.229 0.00 0.00 +0.219 C ATOM 25 N LIG 1 7.862 -2.387 2.972 0.00 0.00 -0.255 N ATOM 26 H LIG 1 7.473 -3.108 3.564 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 7.056 -1.953 1.944 0.00 0.00 +0.240 C ATOM 28 O LIG 1 5.961 -2.479 1.749 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 7.666 -0.895 1.012 0.00 0.00 +0.163 C ATOM 30 C LIG 1 8.713 -0.064 1.754 0.00 0.00 +0.041 C ATOM 31 C LIG 1 9.775 -0.990 2.326 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -5.338 -0.040 -0.133 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -5.656 0.591 1.230 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -6.681 1.548 1.337 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.997 2.120 2.571 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.300 1.742 3.716 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.286 0.790 3.630 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.968 0.216 2.398 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -6.045 -1.400 -0.232 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -5.510 -2.557 0.362 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -6.178 -3.779 0.276 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.394 -3.863 -0.399 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.944 -2.726 -0.987 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.277 -1.502 -0.903 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 6 32 TORSDOF 6