REMARK Name = BDB031864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.932 0.523 -0.062 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.301 0.967 -1.240 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.941 1.292 -1.190 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.181 1.228 -0.028 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.121 1.682 -0.407 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.172 1.939 -1.719 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.804 0.792 1.157 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.075 1.723 -2.154 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.273 1.876 -3.137 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.164 0.442 1.116 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 2.387 -4.152 -0.208 0.00 0.00 +0.120 A ATOM 12 C LIG 1 2.900 -2.868 -0.455 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.092 -2.483 0.141 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.921 -1.228 0.089 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.408 0.195 -0.029 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.107 -1.533 0.978 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.938 -2.828 1.449 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.603 -3.274 2.062 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.028 -0.764 1.220 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.105 -0.471 -1.199 0.00 0.00 +0.031 C ATOM 21 C LIG 1 4.759 -3.402 0.968 0.00 0.00 +0.038 A ATOM 22 C LIG 1 4.289 -4.672 1.228 0.00 0.00 +0.027 A ATOM 23 C LIG 1 3.080 -5.046 0.630 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 0.553 -5.642 -0.524 0.00 0.00 +0.277 C ATOM 25 O LIG 1 1.208 -4.420 -0.852 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.108 1.829 0.505 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.891 1.726 1.489 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.414 2.344 0.356 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -4.161 2.600 1.535 0.00 0.00 +0.160 A ATOM 30 C LIG 1 -5.463 3.101 1.421 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.996 3.336 0.158 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -5.188 3.061 -0.932 0.00 0.00 +0.178 A ATOM 33 N LIG 1 -3.932 2.567 -0.869 0.00 0.00 -0.210 NA BRANCH 32 34 ATOM 34 S LIG 1 -5.818 3.240 -2.580 0.00 0.00 +0.011 S ATOM 35 O LIG 1 -7.114 2.580 -2.601 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -5.704 4.643 -2.938 0.00 0.00 -0.168 OA ATOM 37 C LIG 1 -4.725 2.297 -3.617 0.00 0.00 +0.202 C ENDBRANCH 32 34 BRANCH 29 38 ATOM 38 O LIG 1 -3.523 2.323 2.722 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 -4.232 2.615 3.919 0.00 0.00 +0.277 C ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6