REMARK Name = BDB044174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.657 0.146 0.380 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.928 -0.154 1.308 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.542 -0.275 -0.153 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.969 0.135 -1.232 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.283 -1.328 0.698 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.598 -1.556 0.099 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -2.878 -0.783 -0.503 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.594 -2.178 0.802 0.00 0.00 +0.218 C ATOM 9 O LIG 1 -3.400 -2.724 1.888 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.997 -2.116 0.208 0.00 0.00 +0.090 C BRANCH 10 11 ATOM 11 C LIG 1 -5.768 -0.920 0.784 0.00 0.00 +0.103 C BRANCH 11 12 ATOM 12 S LIG 1 -5.324 0.675 0.038 0.00 0.00 -0.037 S ATOM 13 O LIG 1 -3.775 1.042 0.498 0.00 0.00 -0.162 OA BRANCH 12 14 ATOM 14 C LIG 1 -6.473 1.813 0.947 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -6.183 3.234 0.427 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -6.224 1.778 2.458 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -7.932 1.466 0.627 0.00 0.00 +0.023 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -5.023 -2.273 -1.323 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -6.421 -2.350 -1.893 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -7.249 -3.445 -1.610 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -8.550 -3.497 -2.114 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.034 -2.461 -2.909 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.216 -1.374 -3.208 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.915 -1.319 -2.706 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -0.439 -2.607 0.875 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 C LIG 1 0.077 -3.189 -0.399 0.00 0.00 +0.038 A ATOM 27 N LIG 1 1.276 -2.818 -0.965 0.00 0.00 -0.348 N ATOM 28 H LIG 1 1.917 -2.106 -0.622 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 1.428 -3.539 -2.114 0.00 0.00 +0.196 A ATOM 30 N LIG 1 0.420 -4.357 -2.310 0.00 0.00 -0.244 NA ATOM 31 C LIG 1 -0.431 -4.141 -1.256 0.00 0.00 +0.133 A ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.591 0.976 -0.373 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 3.055 0.629 0.042 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 3.159 -0.813 0.050 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 3.878 -1.032 0.686 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 4.093 1.211 -0.943 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 5.596 1.082 -0.591 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 6.419 -1.153 -1.118 0.00 0.00 -0.315 N ATOM 39 H LIG 1 6.279 -0.863 -2.078 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 5.935 -0.330 -0.125 0.00 0.00 +0.216 C ATOM 41 O LIG 1 5.703 -0.718 1.017 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 6.620 -2.569 -0.873 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 7.514 -3.189 -1.942 0.00 0.00 +0.018 C BRANCH 43 45 ATOM 44 C LIG 1 8.407 -5.103 -0.511 0.00 0.00 +0.004 C ATOM 45 C LIG 1 7.684 -4.701 -1.787 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 46 ATOM 46 C LIG 1 6.152 2.200 0.334 0.00 0.00 -0.005 C ATOM 47 C LIG 1 5.446 2.385 1.675 0.00 0.00 +0.008 C ATOM 48 C LIG 1 7.661 2.033 0.561 0.00 0.00 +0.008 C ENDBRANCH 37 46 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 1.216 2.474 -0.306 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 1.229 3.128 1.096 0.00 0.00 -0.009 C ATOM 51 C LIG 1 1.581 4.626 0.957 0.00 0.00 +0.003 C ATOM 52 C LIG 1 1.133 5.431 2.169 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -0.385 5.393 2.340 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -1.025 4.128 1.768 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -0.093 2.925 1.870 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 22