REMARK Name = BDB042870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.916 0.821 -0.841 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.055 1.630 -0.990 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.462 2.041 -2.212 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.797 1.599 -3.301 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.744 0.781 -3.119 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.255 0.378 -1.934 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.855 -0.634 0.974 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.883 -0.158 -0.062 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.774 -0.288 1.010 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.587 -0.737 0.499 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.404 0.492 0.432 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.616 1.624 0.969 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.474 0.971 1.815 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.715 -1.353 1.617 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.867 -1.551 0.389 0.00 0.00 +0.059 C BRANCH 15 17 ATOM 16 C LIG 1 4.177 -2.960 2.556 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.858 -2.110 1.475 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.976 -2.965 0.855 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 4.640 -0.815 -0.756 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 5.424 0.432 -0.306 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 6.125 1.228 -1.438 0.00 0.00 +0.011 C ATOM 22 C LIG 1 6.883 2.413 -0.815 0.00 0.00 +0.027 C ATOM 23 C LIG 1 5.122 1.765 -2.468 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 7.111 0.396 -2.136 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 7.746 -0.029 -1.461 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 6.649 -0.372 -2.620 0.00 0.00 +0.119 HD ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.824 2.101 0.048 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.284 1.194 0.984 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -4.941 -0.021 0.687 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -5.349 -0.826 1.770 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -5.139 -0.418 3.083 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.544 -1.204 4.089 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -4.532 0.795 3.367 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.113 1.607 2.316 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -5.252 -0.478 -0.674 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -6.244 0.090 -1.481 0.00 0.00 +0.055 A ATOM 37 N LIG 1 -6.497 -0.389 -2.727 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -5.758 -1.420 -3.158 0.00 0.00 +0.221 A ATOM 39 N LIG 1 -4.797 -2.044 -2.469 0.00 0.00 -0.243 NA ATOM 40 C LIG 1 -4.572 -1.552 -1.236 0.00 0.00 +0.123 A BRANCH 36 41 ATOM 41 C LIG 1 -7.077 1.273 -1.019 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -8.111 1.102 0.071 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -8.554 1.330 -1.341 0.00 0.00 +0.010 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 11