REMARK Name = BDB035428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.528 1.412 0.173 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.161 1.099 0.186 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.723 -0.198 0.427 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.590 -1.207 0.666 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.908 -0.956 0.650 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.390 0.329 0.412 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.355 -0.528 0.434 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.727 0.305 0.187 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.772 1.488 -0.100 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.932 -0.524 0.329 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.258 -0.159 0.189 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.236 -1.146 0.380 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.843 -2.470 0.689 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.487 -2.828 0.826 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.542 -1.824 0.640 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.049 -1.895 0.709 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.066 -4.236 1.152 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.276 -4.776 0.184 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.345 -4.305 2.304 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.109 -5.096 1.309 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.700 -0.795 0.218 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.037 -0.696 -1.200 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.874 -1.598 -1.646 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.386 -0.156 -1.423 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.390 1.376 -1.156 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.096 1.549 -2.517 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.482 0.196 -2.937 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.518 -1.006 -0.876 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -3.904 4.159 1.626 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.216 4.134 0.243 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.096 2.889 -0.114 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.104 3.465 0.948 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.673 2.941 -1.583 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.975 3.023 -2.757 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.552 3.090 -2.940 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.907 3.002 -3.749 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.106 2.903 -3.224 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.958 2.857 -1.858 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -3.063 6.117 2.782 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.172 5.461 2.184 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -4.845 -1.955 0.925 0.00 0.00 -0.326 N ATOM 42 H LIG 1 -5.587 -1.914 0.231 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.456 -3.329 1.214 0.00 0.00 +0.072 C ATOM 44 C LIG 1 -3.631 -3.514 2.485 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -2.983 -4.874 2.268 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -2.605 -4.860 0.793 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -3.700 -4.051 0.094 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10