REMARK Name = BDB008306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.996 -0.840 -0.465 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.264 -0.342 -1.641 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.238 -0.274 -1.358 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.815 -1.649 -0.977 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.211 -2.501 -0.210 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.252 -1.646 0.509 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.970 0.476 0.333 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -5.461 0.432 -0.961 0.00 0.00 +0.133 A ATOM 9 F LIG 1 -6.229 0.759 -2.008 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.152 0.008 -1.223 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -3.286 -0.406 -0.201 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.812 -0.379 1.097 0.00 0.00 +0.062 A ATOM 13 C LIG 1 -5.118 0.051 1.350 0.00 0.00 +0.133 A ATOM 14 F LIG 1 -5.555 0.011 2.620 0.00 0.00 -0.205 F BRANCH 7 16 ATOM 15 N LIG 1 -7.661 2.330 0.212 0.00 0.00 -0.168 NA ATOM 16 C LIG 1 -7.366 0.939 0.669 0.00 0.00 +0.161 C ATOM 17 C LIG 1 -8.444 0.008 0.187 0.00 0.00 +0.044 A ATOM 18 N LIG 1 -8.471 -1.344 0.415 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -7.753 -1.878 0.889 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -9.629 -1.885 -0.106 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.345 -0.844 -0.703 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -11.574 -1.137 -1.325 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -12.047 -2.455 -1.325 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -11.312 -3.472 -0.720 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -10.089 -3.207 -0.097 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -9.585 0.340 -0.514 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.846 1.737 -0.936 0.00 0.00 +0.054 C ATOM 28 C LIG 1 -8.526 2.520 -0.994 0.00 0.00 +0.115 C BRANCH 15 30 ATOM 29 C LIG 1 -9.142 3.360 2.223 0.00 0.00 +0.215 C ATOM 30 S LIG 1 -7.593 3.550 1.363 0.00 0.00 +0.030 S ATOM 31 O LIG 1 -6.537 3.236 2.301 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -7.628 4.825 0.679 0.00 0.00 -0.158 OA ENDBRANCH 15 30 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 2.174 -1.538 -0.244 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.058 -0.891 1.069 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 2.350 -1.788 2.201 0.00 0.00 +0.110 C ATOM 36 C LIG 1 3.813 -1.889 2.736 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.551 -0.592 2.666 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.644 -0.588 1.765 0.00 0.00 +0.073 A ATOM 39 C LIG 1 5.856 -1.641 0.829 0.00 0.00 +0.142 A ATOM 40 O LIG 1 5.051 -2.756 0.789 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 6.881 -1.599 -0.117 0.00 0.00 +0.061 A ATOM 42 C LIG 1 7.738 -0.521 -0.061 0.00 0.00 +0.045 A ATOM 43 C LIG 1 8.922 -0.239 -0.881 0.00 0.00 +0.248 C ATOM 44 N LIG 1 9.527 0.885 -0.339 0.00 0.00 -0.282 N ATOM 45 C LIG 1 8.706 1.492 0.702 0.00 0.00 +0.144 C ATOM 46 O LIG 1 9.268 -0.893 -1.845 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.606 0.499 0.876 0.00 0.00 -0.016 A ATOM 48 C LIG 1 6.560 0.484 1.787 0.00 0.00 +0.032 A ATOM 49 C LIG 1 3.639 0.563 2.463 0.00 0.00 +0.121 C ATOM 50 C LIG 1 4.598 -3.048 2.110 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.803 0.385 1.168 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 10.633 1.614 -0.953 0.00 0.00 +0.163 C ATOM 53 C LIG 1 10.154 2.512 -2.106 0.00 0.00 +0.240 C ATOM 54 O LIG 1 9.024 2.993 -2.171 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 11.117 2.866 -3.027 0.00 0.00 -0.255 N ATOM 56 H LIG 1 10.818 3.491 -3.766 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.444 2.516 -3.039 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.223 2.999 -3.859 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.913 1.578 -1.951 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.775 0.716 -1.428 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 6