REMARK Name = BDB035310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.424 -0.799 -0.193 0.00 0.00 +0.239 A ATOM 2 N LIG 1 -1.722 -1.776 0.673 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -2.949 -2.341 0.676 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.906 -1.906 -0.217 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.560 -0.881 -1.071 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -2.328 -0.336 -1.073 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.180 0.819 0.730 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.248 -0.074 1.224 0.00 0.00 -0.351 N ATOM 9 H LIG 1 3.394 -0.739 1.975 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.075 0.070 0.535 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.261 1.049 -0.392 0.00 0.00 +0.096 A ATOM 12 N LIG 1 1.265 1.453 -1.270 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.151 0.796 -1.110 0.00 0.00 +0.210 A ATOM 14 N LIG 1 -0.129 -0.216 -0.195 0.00 0.00 -0.234 N ATOM 15 C LIG 1 0.846 -0.645 0.707 0.00 0.00 +0.285 A ATOM 16 O LIG 1 0.754 -1.511 1.569 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 3.570 1.534 -0.293 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 5.563 0.907 1.281 0.00 0.00 +0.135 C BRANCH 18 19 ATOM 19 N LIG 1 6.487 0.313 0.323 0.00 0.00 -0.305 NA ATOM 20 H LIG 1 6.216 -0.654 0.156 0.00 0.00 +0.123 HD BRANCH 19 22 ATOM 21 C LIG 1 8.293 -0.084 2.041 0.00 0.00 +0.027 C ATOM 22 C LIG 1 7.902 0.492 0.697 0.00 0.00 +0.017 C ATOM 23 C LIG 1 8.371 1.925 0.320 0.00 0.00 +0.022 C ATOM 24 C LIG 1 8.707 1.411 -1.094 0.00 0.00 +0.004 C ATOM 25 C LIG 1 8.749 -0.015 -0.509 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 -4.499 -0.305 -2.048 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -5.780 0.175 -1.697 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -6.673 0.656 -2.663 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -6.273 0.701 -3.990 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.116 1.172 -4.917 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.008 0.272 -4.369 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -4.128 -0.228 -3.405 0.00 0.00 +0.013 A BRANCH 27 33 ATOM 33 C LIG 1 -6.247 0.193 -0.296 0.00 0.00 +0.248 C ATOM 34 N LIG 1 -5.563 1.009 0.569 0.00 0.00 -0.292 N ATOM 35 C LIG 1 -4.842 2.249 0.307 0.00 0.00 +0.146 C ATOM 36 C LIG 1 -4.918 2.512 1.822 0.00 0.00 +0.200 C ATOM 37 F LIG 1 -5.272 3.765 2.191 0.00 0.00 -0.242 F ATOM 38 C LIG 1 -6.025 1.446 1.881 0.00 0.00 +0.146 C ATOM 39 O LIG 1 -7.187 -0.523 0.026 0.00 0.00 -0.270 OA ENDBRANCH 27 33 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.192 -3.436 1.695 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.518 -3.573 2.405 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.091 -4.614 1.409 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 7