REMARK Name = BDB051516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.150 -0.963 -2.026 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.964 0.172 -2.004 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.412 1.448 -1.850 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.051 1.632 -1.668 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.786 0.508 -1.678 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.159 0.777 -1.495 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.623 2.023 -1.291 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.722 3.009 -1.298 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.406 2.874 -1.486 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.223 -0.787 -1.854 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.945 -3.310 -2.411 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.769 -2.168 -2.215 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.084 -0.303 -1.564 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.983 -0.747 -2.472 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.425 -0.319 -1.121 0.00 0.00 +0.035 A ATOM 16 C LIG 1 5.340 -1.187 -1.728 0.00 0.00 +0.062 A ATOM 17 C LIG 1 6.658 -1.278 -1.271 0.00 0.00 +0.135 A ATOM 18 F LIG 1 7.482 -2.094 -1.947 0.00 0.00 -0.205 F ATOM 19 C LIG 1 7.108 -0.537 -0.173 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.181 0.316 0.447 0.00 0.00 +0.015 A ATOM 21 C LIG 1 4.859 0.411 -0.011 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 8.483 -0.585 0.350 0.00 0.00 +0.112 A ATOM 23 S LIG 1 9.478 -1.980 0.187 0.00 0.00 -0.067 S ATOM 24 C LIG 1 10.752 -1.193 1.032 0.00 0.00 +0.040 A ATOM 25 C LIG 1 10.323 0.077 1.410 0.00 0.00 +0.079 A ATOM 26 C LIG 1 11.209 0.908 2.127 0.00 0.00 +0.029 A ATOM 27 C LIG 1 12.493 0.449 2.440 0.00 0.00 +0.002 A ATOM 28 C LIG 1 12.900 -0.823 2.050 0.00 0.00 +0.001 A ATOM 29 C LIG 1 12.037 -1.666 1.341 0.00 0.00 +0.017 A ATOM 30 N LIG 1 9.031 0.402 1.033 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.323 0.126 -2.195 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.993 -0.526 -1.106 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.396 0.072 -1.003 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.150 -0.491 0.206 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.500 0.066 0.328 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -7.511 1.505 0.676 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.348 1.887 1.924 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.710 1.339 1.895 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -10.390 1.547 3.170 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.721 -0.082 1.487 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -8.326 -0.715 1.262 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9