REMARK Name = BDB011863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.142 0.553 0.894 0.00 0.00 +0.180 C ATOM 2 C LIG 1 0.927 2.023 0.543 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.068 2.794 1.556 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.488 2.157 -0.853 0.00 0.00 -0.263 N ATOM 5 C LIG 1 1.437 2.559 -1.796 0.00 0.00 +0.241 C ATOM 6 O LIG 1 2.421 3.240 -1.503 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.903 1.996 -1.133 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.730 1.033 -0.490 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -3.116 1.150 -0.712 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -3.673 2.111 -1.565 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.852 3.012 -2.222 0.00 0.00 +0.054 A ATOM 12 N LIG 1 -1.218 -0.082 0.307 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -1.477 2.960 -1.997 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.141 -0.411 0.227 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.507 -1.501 -0.230 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.270 -0.649 1.311 0.00 0.00 +0.231 C ATOM 17 N LIG 1 2.484 0.118 0.476 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.617 -0.046 -0.526 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.993 -0.845 2.495 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.518 -1.262 0.623 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 N LIG 1 5.625 -1.224 1.601 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 5.304 -1.670 2.464 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 6.864 -1.820 1.146 0.00 0.00 +0.101 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 24 C LIG 1 4.813 -3.030 -1.206 0.00 0.00 +0.006 C ATOM 25 C LIG 1 4.127 -2.659 0.103 0.00 0.00 +0.025 C ENDBRANCH 20 25 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 26 ATOM 26 C LIG 1 -3.408 4.007 -3.091 0.00 0.00 +0.099 C ATOM 27 N LIG 1 -3.843 4.814 -3.802 0.00 0.00 -0.191 NA ENDBRANCH 11 26 BRANCH 5 28 ATOM 28 C LIG 1 1.282 2.035 -3.196 0.00 0.00 +0.261 C BRANCH 28 29 ATOM 29 S LIG 1 2.637 0.930 -3.522 0.00 0.00 -0.025 S ATOM 30 O LIG 1 2.392 0.349 -4.830 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.816 0.067 -2.365 0.00 0.00 -0.174 OA ATOM 32 C LIG 1 4.077 1.966 -3.677 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 12 33 ATOM 33 C LIG 1 -2.078 -1.277 0.503 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -3.164 -1.174 1.576 0.00 0.00 -0.019 A ATOM 35 C LIG 1 -4.525 -1.547 1.279 0.00 0.00 -0.013 A ATOM 36 C LIG 1 -5.517 -1.373 2.280 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -6.862 -1.688 2.024 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -7.261 -2.196 0.792 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.315 -2.401 -0.197 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.164 -0.890 3.541 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.839 -0.610 3.850 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.973 -2.086 0.043 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -2.827 -0.777 2.897 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.415 -0.515 3.348 0.00 0.00 +0.044 C ENDBRANCH 33 34 ENDBRANCH 12 33 TORSDOF 9