REMARK Name = BDB039196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.336 0.523 0.761 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.345 -0.158 0.077 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.996 0.392 0.134 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.918 -0.531 -0.376 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.220 -1.794 -0.937 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.197 -2.639 -1.390 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.854 -2.258 -1.330 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.566 -0.999 -0.790 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.615 -0.307 -0.569 0.00 0.00 -0.320 N ATOM 10 C LIG 1 -0.283 0.928 -0.037 0.00 0.00 +0.142 A ATOM 11 N LIG 1 1.021 1.021 0.137 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 4.653 -2.261 -0.993 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.562 -0.147 -0.327 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.630 -1.089 -1.007 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.124 1.460 1.523 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.208 1.998 0.324 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -1.715 2.864 -0.651 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.589 3.895 -0.292 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -2.947 4.081 1.049 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -2.416 3.236 2.030 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -1.544 2.205 1.668 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 -3.877 5.187 1.380 0.00 0.00 +0.337 C ATOM 23 O LIG 1 -4.388 5.952 0.582 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.130 5.280 2.697 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 -4.739 6.045 2.767 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.630 0.715 1.195 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.582 0.039 0.499 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.948 -0.853 -0.847 0.00 0.00 +0.091 C ATOM 29 C LIG 1 -2.543 -0.266 -2.130 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.906 -0.771 0.359 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -4.043 -1.764 0.278 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.836 -3.108 0.622 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.881 -4.029 0.532 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.140 -3.617 0.099 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.356 -2.284 -0.244 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.314 -1.360 -0.155 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7