REMARK Name = BDB045728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.531 2.540 0.055 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -2.087 1.968 0.664 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -0.203 2.187 -0.026 0.00 0.00 +0.306 C ATOM 4 N LIG 1 0.071 0.877 0.380 0.00 0.00 -0.285 N ATOM 5 O LIG 1 0.700 2.928 -0.407 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 -4.175 7.301 -1.798 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -3.454 6.067 -1.332 0.00 0.00 -0.047 A ATOM 8 C LIG 1 -2.130 5.801 -1.715 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -1.369 6.737 -2.615 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.499 4.633 -1.251 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.152 3.725 -0.408 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.485 3.986 -0.034 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -4.271 3.059 0.855 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -4.116 5.154 -0.498 0.00 0.00 +0.008 A ENDBRANCH 1 11 BRANCH 4 15 ATOM 15 C LIG 1 -0.929 -0.168 0.629 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 -1.281 -0.273 2.117 0.00 0.00 +0.054 C BRANCH 16 17 ATOM 17 C LIG 1 -2.353 -1.304 2.362 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -3.698 -0.930 2.439 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.691 -1.893 2.642 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -4.368 -3.253 2.770 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.015 -3.617 2.690 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -2.019 -2.657 2.486 0.00 0.00 +0.004 A BRANCH 20 23 ATOM 23 C LIG 1 -5.415 -4.266 2.985 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -5.351 -5.155 4.070 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -6.345 -6.116 4.274 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.421 -6.204 3.395 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.504 -5.333 2.312 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.510 -4.371 2.110 0.00 0.00 +0.008 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 4 29 ATOM 29 C LIG 1 1.477 0.464 0.418 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 1.987 0.012 -0.955 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 3.425 -0.441 -0.895 0.00 0.00 -0.046 A ATOM 32 C LIG 1 3.742 -1.799 -0.776 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.076 -2.209 -0.701 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.109 -1.269 -0.755 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.794 0.089 -0.846 0.00 0.00 +0.015 A ATOM 36 C LIG 1 4.462 0.500 -0.923 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 7.805 -1.794 -0.629 0.00 0.00 -0.108 S BRANCH 37 38 ATOM 38 C LIG 1 8.291 -2.012 -2.415 0.00 0.00 +0.112 C ATOM 39 C LIG 1 8.173 -0.702 -3.204 0.00 0.00 +0.034 C ATOM 40 C LIG 1 7.442 -3.100 -3.087 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 C LIG 1 9.752 -2.483 -2.397 0.00 0.00 +0.321 C ATOM 42 O LIG 1 10.149 -3.636 -2.488 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 10.652 -1.491 -2.228 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 11.512 -1.959 -2.175 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 12