REMARK Name = BDB041598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.324 -0.466 1.035 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.366 0.685 0.686 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.016 1.730 0.196 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.776 0.447 1.026 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.858 1.290 0.854 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.118 0.826 1.253 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.240 -0.469 1.818 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.127 -1.315 1.986 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.890 -0.827 1.576 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.543 -1.476 1.617 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.436 -2.221 1.247 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.132 -1.926 1.343 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.701 -0.721 0.903 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.581 0.203 0.349 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.959 -0.070 0.243 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -4.361 -1.326 0.725 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -4.976 1.009 -0.390 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -6.519 0.882 -0.116 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -6.320 1.795 1.117 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -7.441 2.765 1.427 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -5.084 2.376 0.390 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -4.680 1.199 -1.934 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -4.732 0.248 -2.916 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.057 -1.145 -2.785 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.406 0.883 -4.074 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.176 2.151 -3.829 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.343 2.350 -2.479 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.801 -3.472 1.733 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -2.933 -3.898 2.056 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -3.691 -4.843 -0.319 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.546 -4.353 0.840 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 3.262 -2.694 2.571 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.457 -2.877 3.654 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.913 -3.666 1.683 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.522 -2.998 2.986 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.346 1.701 1.086 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.378 1.091 0.232 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.899 0.902 -1.151 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.051 0.771 -2.159 0.00 0.00 +0.000 C ATOM 40 C LIG 1 6.533 0.428 -3.554 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.885 2.062 -2.189 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.879 2.789 -0.844 0.00 0.00 +0.016 C ATOM 43 C LIG 1 7.651 1.824 0.315 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8