REMARK Name = BDB019358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.038 -0.814 -0.214 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.188 -0.091 -0.534 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.268 -0.128 0.317 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.233 -0.794 1.357 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.144 0.440 -1.887 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.299 0.223 -2.351 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.727 -1.012 -1.559 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.875 -0.736 1.403 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.955 -1.725 1.211 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.939 0.015 0.724 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.879 1.241 0.800 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.899 -0.126 2.218 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.596 0.060 -0.019 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.354 -1.002 0.861 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.165 -1.061 1.593 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.199 -0.054 1.460 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.439 1.003 0.571 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.630 1.063 -0.157 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.991 2.204 0.225 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.883 1.047 -0.704 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.841 0.133 -0.779 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.176 -1.029 -1.999 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.652 -0.231 -2.333 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.919 0.829 -1.603 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.401 -0.034 -3.740 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.091 0.758 -4.212 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.536 0.679 -0.063 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -3.697 2.005 0.744 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -2.545 2.975 0.416 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -3.727 1.787 2.268 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.018 2.692 0.330 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -4.648 -0.247 0.166 0.00 0.00 -0.300 N ATOM 33 H LIG 1 -4.749 -0.584 1.114 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -5.164 -1.000 -0.866 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -4.929 -0.775 -2.047 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.065 -2.121 -0.485 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -5.878 -2.863 0.688 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -6.751 -3.909 0.997 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.803 -4.221 0.135 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.982 -3.496 -1.042 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.111 -2.451 -1.356 0.00 0.00 +0.013 A ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9