REMARK Name = BDB044285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.969 0.972 -0.787 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.481 1.172 -0.738 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.288 1.952 -0.119 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.416 0.309 -0.927 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.554 -0.869 -1.249 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.884 0.701 -0.673 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 -3.097 -0.100 0.643 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -2.593 0.692 1.742 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.319 1.294 1.998 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.537 -0.530 0.973 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 -5.614 0.918 1.306 0.00 0.00 -0.155 S BRANCH 11 13 ATOM 12 C LIG 1 -7.781 -0.756 0.733 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -7.178 0.107 1.835 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -7.008 -0.674 3.135 0.00 0.00 +0.018 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -3.281 -0.063 -1.960 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 -4.734 0.019 -2.374 0.00 0.00 -0.046 A ATOM 17 C LIG 1 -5.364 1.255 -2.567 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.695 1.318 -2.986 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.405 0.147 -3.233 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.784 -1.089 -3.068 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.454 -1.152 -2.646 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.986 -0.059 -0.559 0.00 0.00 -0.302 N ATOM 23 H LIG 1 2.044 -0.790 -1.264 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 2.366 -0.407 0.719 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.884 0.103 1.728 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 3.518 -1.430 0.776 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 4.432 -0.959 1.811 0.00 0.00 -0.269 N ATOM 28 H LIG 1 4.138 -1.023 2.777 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 5.206 0.141 1.573 0.00 0.00 +0.401 C ATOM 30 O LIG 1 5.334 0.671 0.478 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 5.741 0.556 2.741 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 6.534 1.768 2.814 0.00 0.00 +0.107 C ATOM 33 C LIG 1 5.686 2.995 2.470 0.00 0.00 +0.055 C ATOM 34 C LIG 1 6.963 1.865 4.285 0.00 0.00 +0.055 C ATOM 35 C LIG 1 7.789 1.674 1.941 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 2.990 -2.833 1.090 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 2.513 -3.547 -0.152 0.00 0.00 -0.045 A ATOM 38 C LIG 1 3.426 -4.218 -0.977 0.00 0.00 +0.004 A ATOM 39 C LIG 1 2.995 -4.843 -2.148 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.650 -4.798 -2.508 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.736 -4.132 -1.695 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.163 -3.514 -0.519 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 1.276 1.764 -2.068 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 2.437 2.700 -1.946 0.00 0.00 +0.038 A ATOM 45 N LIG 1 3.647 2.376 -1.378 0.00 0.00 -0.348 N ATOM 46 H LIG 1 3.912 1.502 -0.937 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 4.457 3.472 -1.484 0.00 0.00 +0.196 A ATOM 48 N LIG 1 3.847 4.472 -2.073 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 2.595 4.005 -2.367 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18