REMARK Name = BDB049071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.858 -2.047 -2.590 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.388 -1.665 -1.215 0.00 0.00 -0.038 A ATOM 3 C LIG 1 2.253 -1.694 -0.110 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.794 -1.369 1.170 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.463 -0.997 1.356 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.430 -0.964 0.273 0.00 0.00 -0.041 A ATOM 7 C LIG 1 0.049 -1.297 -1.007 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.666 -2.101 -0.262 0.00 0.00 +0.247 C ATOM 9 N LIG 1 4.651 -1.121 -0.141 0.00 0.00 -0.295 N ATOM 10 C LIG 1 4.380 0.310 -0.334 0.00 0.00 +0.123 C ATOM 11 C LIG 1 5.462 1.203 0.306 0.00 0.00 +0.103 C ATOM 12 N LIG 1 6.816 0.824 -0.131 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 7.070 -0.592 0.198 0.00 0.00 +0.103 C ATOM 14 C LIG 1 6.026 -1.526 -0.440 0.00 0.00 +0.123 C ATOM 15 O LIG 1 3.900 -3.289 -0.470 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 7.862 1.722 0.375 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 8.055 1.824 1.898 0.00 0.00 +0.171 C BRANCH 17 18 ATOM 18 O LIG 1 9.105 2.740 2.205 0.00 0.00 -0.394 OA ATOM 19 H LIG 1 8.845 3.611 1.861 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 3 8 BRANCH 6 20 ATOM 20 C LIG 1 -1.874 -0.556 0.520 0.00 0.00 +0.051 C ATOM 21 C LIG 1 -2.995 -1.424 -0.111 0.00 0.00 +0.079 C ATOM 22 C LIG 1 -4.162 -0.400 -0.245 0.00 0.00 +0.104 C ATOM 23 N LIG 1 -3.611 0.940 0.013 0.00 0.00 -0.296 NA ATOM 24 C LIG 1 -2.159 0.823 -0.090 0.00 0.00 +0.094 C BRANCH 21 25 ATOM 25 N LIG 1 -3.395 -2.659 0.608 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -4.415 -3.401 -0.143 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -2.265 -3.547 0.886 0.00 0.00 +0.104 C ENDBRANCH 21 25 BRANCH 23 28 ATOM 28 C LIG 1 -4.160 1.985 -0.854 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 -5.633 2.246 -0.620 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.540 1.966 -1.652 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -6.096 1.474 -2.819 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.908 2.177 -1.506 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -8.401 2.677 -0.307 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -7.520 2.965 0.737 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.135 2.766 0.594 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.237 3.068 1.763 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 6 20 TORSDOF 8