REMARK Name = BDB019359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.183 -1.389 -2.805 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.904 -0.881 -2.896 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.157 -0.905 -1.895 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.423 -0.761 -2.735 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.001 0.176 -3.871 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.494 -0.109 -4.062 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.037 -1.115 -3.654 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.077 0.296 -0.924 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.605 0.032 0.321 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.523 -0.927 0.656 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.334 1.401 -1.265 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 0.726 1.056 1.334 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.160 1.493 1.500 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.491 2.854 1.546 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.817 3.261 1.722 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.844 2.317 1.857 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.512 0.956 1.822 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.186 0.549 1.655 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.236 2.731 2.048 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.158 2.373 3.026 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.930 1.480 4.194 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.419 2.936 2.881 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.440 3.705 1.817 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.981 3.808 0.929 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.740 -0.113 -5.048 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 2.687 -0.010 -4.843 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.548 -2.257 -1.573 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -2.942 -1.357 -0.491 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -2.303 -1.285 0.733 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -1.338 -1.924 1.117 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -2.980 -0.234 1.500 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -3.965 0.329 0.688 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -4.757 1.361 1.162 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.538 1.809 2.470 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.543 1.228 3.280 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.747 0.190 2.795 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.972 -0.334 -0.649 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.634 -3.322 -1.913 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -3.111 -4.251 -3.028 0.00 0.00 +0.010 C BRANCH 38 41 ATOM 40 C LIG 1 -5.133 -3.639 0.167 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -4.020 -4.209 -0.702 0.00 0.00 +0.002 C ENDBRANCH 38 41 ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 9