REMARK Name = BDB043670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 -0.663 -0.406 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.364 0.345 -0.888 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.601 -0.590 -1.225 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.121 0.524 -0.325 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.193 1.585 0.229 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.402 1.390 -0.827 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.349 1.296 -2.045 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.574 0.358 -1.959 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.197 -1.117 -1.785 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.421 -2.030 -1.787 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.270 -1.835 -3.038 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.663 -0.373 -3.218 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.440 0.540 -3.221 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.086 1.481 0.579 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -5.846 2.583 1.840 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -6.067 2.804 0.503 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -7.143 2.808 -0.071 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -4.874 3.041 -0.126 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -3.808 2.827 0.812 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -4.490 2.906 2.168 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -7.378 3.889 3.274 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -6.902 2.516 2.830 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -2.112 1.339 1.634 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -1.287 1.773 1.326 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 2.122 -0.191 0.176 0.00 0.00 -0.303 N ATOM 26 H LIG 1 2.094 0.722 0.622 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.310 -0.837 -0.058 0.00 0.00 +0.217 C ATOM 28 O LIG 1 3.346 -1.923 -0.631 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 4.541 -0.164 0.543 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 4.723 1.308 0.115 0.00 0.00 +0.048 C BRANCH 30 31 ATOM 31 C LIG 1 4.965 1.553 -1.356 0.00 0.00 -0.047 A ATOM 32 C LIG 1 3.893 1.687 -2.249 0.00 0.00 +0.003 A ATOM 33 C LIG 1 4.125 1.927 -3.605 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.429 2.034 -4.083 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.503 1.909 -3.204 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.272 1.674 -1.848 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 5.798 -1.022 0.313 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 6.806 -0.791 1.421 0.00 0.00 +0.216 C ATOM 39 N LIG 1 6.717 -1.580 2.554 0.00 0.00 -0.297 N ATOM 40 C LIG 1 7.711 -1.418 3.618 0.00 0.00 +0.136 C ATOM 41 C LIG 1 8.057 -2.770 4.251 0.00 0.00 +0.179 C ATOM 42 O LIG 1 6.926 -3.453 4.812 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 5.672 -3.095 4.215 0.00 0.00 +0.179 C ATOM 44 C LIG 1 5.786 -2.701 2.739 0.00 0.00 +0.136 C ATOM 45 O LIG 1 7.640 0.108 1.310 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.307 -1.883 0.347 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.271 -2.907 -0.579 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.171 -2.499 -1.556 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -1.530 -3.541 -2.278 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -0.869 -5.053 -1.816 0.00 0.00 -0.084 S ATOM 51 C LIG 1 0.003 -4.264 -0.571 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16