REMARK Name = BDB043243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.169 -0.783 0.170 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.347 -1.390 0.540 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.655 -2.215 0.033 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.407 0.036 0.888 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.379 -1.173 -1.221 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -2.838 -1.278 -1.705 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -1.726 -0.606 -1.262 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -1.837 0.309 -0.830 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.745 -2.326 -2.345 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.183 -0.577 -1.454 0.00 0.00 +0.166 C BRANCH 10 12 ATOM 11 C LIG 1 -5.458 0.008 0.576 0.00 0.00 +0.401 C ATOM 12 N LIG 1 -4.266 -0.149 -0.061 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -3.436 -0.033 0.507 0.00 0.00 +0.153 HD ATOM 14 O LIG 1 -6.549 -0.146 0.053 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 O LIG 1 -5.224 0.359 1.860 0.00 0.00 -0.445 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.659 0.930 4.115 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -6.326 0.538 2.787 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.256 1.677 2.352 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.089 -0.775 2.992 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 20 ATOM 20 C LIG 1 -4.449 0.560 -2.465 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.463 1.708 -2.433 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.529 2.676 -1.420 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.581 3.698 -1.354 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.563 3.769 -2.304 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.503 2.828 -3.330 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.450 1.804 -3.397 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 27 ATOM 27 C LIG 1 0.550 -0.624 -2.311 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 0.192 -0.915 -3.734 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.786 -1.785 -4.157 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -1.425 -2.319 -3.573 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.820 -1.744 -5.521 0.00 0.00 +0.196 A ATOM 32 N LIG 1 0.093 -0.934 -6.003 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.737 -0.429 -4.906 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 1.857 -1.284 1.916 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.068 -2.297 2.783 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.328 -2.264 4.305 0.00 0.00 -0.009 C ATOM 37 C LIG 1 0.389 -3.273 4.997 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.547 -3.264 6.515 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.360 -1.865 7.087 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.307 -0.869 6.431 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.155 -0.862 4.909 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.385 -1.532 1.954 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 3.709 -2.660 1.127 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 4.076 -2.330 0.282 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 4.281 -0.307 1.659 0.00 0.00 +0.110 C BRANCH 45 46 ATOM 46 S LIG 1 3.821 0.825 0.302 0.00 0.00 -0.082 S BRANCH 46 47 ATOM 47 C LIG 1 4.245 -0.086 -1.094 0.00 0.00 +0.209 A ATOM 48 N LIG 1 4.196 0.388 -2.374 0.00 0.00 -0.220 N ATOM 49 N LIG 1 4.514 -0.605 -3.223 0.00 0.00 -0.043 NA ATOM 50 N LIG 1 4.797 -1.648 -2.453 0.00 0.00 -0.022 NA ATOM 51 N LIG 1 4.631 -1.340 -1.126 0.00 0.00 -0.102 NA BRANCH 48 52 ATOM 52 C LIG 1 3.823 1.692 -2.874 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 4.974 2.700 -2.844 0.00 0.00 +0.058 C BRANCH 53 54 ATOM 54 C LIG 1 5.912 2.576 -4.020 0.00 0.00 -0.043 A ATOM 55 C LIG 1 5.771 3.412 -5.132 0.00 0.00 +0.023 A ATOM 56 C LIG 1 6.643 3.255 -6.198 0.00 0.00 +0.111 A ATOM 57 N LIG 1 7.623 2.330 -6.236 0.00 0.00 -0.263 NA ATOM 58 C LIG 1 7.741 1.529 -5.157 0.00 0.00 +0.111 A ATOM 59 C LIG 1 6.928 1.616 -4.038 0.00 0.00 +0.023 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 2 34 TORSDOF 21