REMARK Name = BDB021690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.663 0.044 -0.005 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.533 0.956 0.615 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.047 2.242 0.720 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.052 2.347 0.639 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.635 0.609 1.034 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 2.453 -0.382 -1.202 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.485 -0.066 -2.254 0.00 0.00 +0.086 C ATOM 8 C LIG 1 0.066 -0.447 -1.838 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.369 0.414 -0.642 0.00 0.00 +0.080 C ATOM 10 C LIG 1 0.772 0.589 0.382 0.00 0.00 +0.038 C ATOM 11 C LIG 1 1.922 -0.393 0.162 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 3.780 0.228 -1.410 0.00 0.00 +0.054 C ATOM 13 C LIG 1 3.827 1.691 -0.942 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 4.861 -0.636 -0.714 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 6.963 0.589 -1.564 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.205 -0.721 -1.451 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.739 3.393 1.156 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -1.981 4.553 1.364 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -2.584 5.753 1.782 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -3.966 5.776 1.999 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.728 4.628 1.787 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.117 3.445 1.364 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -1.739 6.978 2.022 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -2.453 8.137 2.049 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -1.069 6.921 3.207 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.784 7.152 1.065 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -2.092 -1.368 0.002 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -1.317 -2.253 0.966 0.00 0.00 -0.025 A ATOM 29 C LIG 1 -0.896 -3.560 0.620 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -0.198 -4.332 1.569 0.00 0.00 +0.005 A ATOM 31 C LIG 1 0.057 -3.841 2.848 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.401 -2.580 3.208 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.090 -1.800 2.280 0.00 0.00 +0.005 A BRANCH 29 34 ATOM 34 C LIG 1 -1.208 -4.186 -0.719 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 -2.627 -4.428 -0.847 0.00 0.00 -0.310 N ATOM 36 H LIG 1 -3.103 -4.839 -0.051 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -3.213 -4.588 -2.084 0.00 0.00 +0.228 C ATOM 38 O LIG 1 -2.612 -4.388 -3.137 0.00 0.00 -0.275 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.689 -4.933 -2.056 0.00 0.00 +0.204 C ATOM 40 CL LIG 1 -4.993 -6.261 -0.913 0.00 0.00 -0.116 Cl ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11