REMARK Name = BDB041872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 -1.387 -0.037 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.669 -0.936 1.146 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.347 0.458 1.038 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.015 0.843 2.009 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.300 1.212 -0.149 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.707 0.613 -1.269 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.609 1.047 -2.596 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.426 -0.022 -3.425 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.982 -0.983 -2.615 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.102 -0.624 -1.263 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.641 0.243 0.707 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.266 0.086 0.450 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.306 -1.181 0.216 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.531 -2.305 0.272 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.893 -2.167 0.535 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.443 -0.904 0.753 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.169 1.637 0.966 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.339 2.211 -0.060 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.610 1.733 1.001 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.097 1.311 1.780 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.856 2.639 -1.103 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 7.799 2.661 1.625 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.346 2.624 1.271 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.816 2.132 0.133 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.585 1.598 -1.051 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.101 0.243 -0.801 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.783 -0.282 -2.016 0.00 0.00 +0.086 C ATOM 28 C LIG 1 7.110 -1.636 -1.721 0.00 0.00 +0.031 C ATOM 29 C LIG 1 6.040 -0.783 -1.014 0.00 0.00 +0.086 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 -2.529 2.355 -3.144 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -2.883 2.565 -4.485 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -2.788 3.842 -5.042 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.314 4.905 -4.274 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.918 4.691 -2.954 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.015 3.415 -2.391 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -3.762 -1.877 1.450 0.00 0.00 -0.297 N ATOM 37 H LIG 1 -4.666 -1.485 1.715 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.511 -3.155 1.929 0.00 0.00 +0.282 C ATOM 39 O LIG 1 -2.396 -3.663 1.900 0.00 0.00 -0.267 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.719 -3.868 2.499 0.00 0.00 +0.216 A ATOM 41 N LIG 1 -4.550 -5.120 2.963 0.00 0.00 -0.219 NA ATOM 42 C LIG 1 -5.650 -5.739 3.460 0.00 0.00 +0.147 A ATOM 43 C LIG 1 -6.886 -5.109 3.497 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -6.947 -3.829 2.994 0.00 0.00 +0.115 A ATOM 45 N LIG 1 -5.883 -3.180 2.491 0.00 0.00 -0.232 NA BRANCH 42 46 ATOM 46 C LIG 1 -5.528 -7.148 4.020 0.00 0.00 +0.434 C ATOM 47 F LIG 1 -6.558 -7.954 3.620 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -4.389 -7.799 3.660 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -5.563 -7.167 5.383 0.00 0.00 -0.164 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -4.199 2.372 -0.208 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -3.745 3.544 0.656 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11