REMARK Name = BDB060882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.492 -1.909 -0.010 0.00 0.00 +0.236 C ATOM 2 N LIG 1 -0.616 -1.852 0.779 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.736 -2.722 1.282 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.137 -2.966 0.029 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.583 -0.787 1.087 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.596 -0.638 -0.064 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.913 -0.711 0.328 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.154 -0.669 1.315 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.263 -0.509 -1.238 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.023 -0.587 -0.616 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 C LIG 1 -6.238 -0.121 0.211 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.812 1.084 -0.210 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -7.682 1.774 0.741 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -9.043 1.130 0.505 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -9.016 0.766 -0.987 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.570 1.004 -1.446 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -6.595 -0.731 1.219 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.163 1.901 2.191 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -5.971 1.922 2.492 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -8.106 2.136 3.154 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -7.757 2.159 4.106 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.067 1.850 3.033 0.00 0.00 +0.145 HD ENDBRANCH 13 18 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -5.294 -1.904 -1.362 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 -5.509 -3.122 -0.456 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 -5.768 -4.377 -1.260 0.00 0.00 +0.305 C ATOM 26 O LIG 1 -5.867 -4.425 -2.476 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -5.910 -5.470 -0.471 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -5.831 -5.266 0.483 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -0.969 0.500 1.677 0.00 0.00 +0.034 C BRANCH 29 30 ATOM 30 C LIG 1 -1.194 1.829 0.924 0.00 0.00 -0.015 C ATOM 31 C LIG 1 -0.116 2.843 1.330 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -2.565 2.443 1.217 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 0.931 -0.738 -0.902 0.00 0.00 +0.187 C BRANCH 33 35 ATOM 34 C LIG 1 3.095 0.504 -0.724 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.390 -0.668 -0.763 0.00 0.00 -0.300 N ATOM 36 H LIG 1 2.850 -1.544 -0.993 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.538 1.602 -0.789 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.639 0.359 -0.686 0.00 0.00 +0.163 C BRANCH 38 41 ATOM 39 C LIG 1 5.675 3.730 0.757 0.00 0.00 +0.109 C ATOM 40 C LIG 1 5.229 2.291 0.783 0.00 0.00 +0.211 C ATOM 41 N LIG 1 5.220 1.691 -0.460 0.00 0.00 -0.304 N ATOM 42 H LIG 1 5.093 2.334 -1.229 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 4.900 1.742 1.830 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C LIG 1 5.131 -0.747 0.268 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 6.635 -0.902 0.347 0.00 0.00 -0.045 A ATOM 46 C LIG 1 7.384 -1.351 -0.749 0.00 0.00 +0.007 A ATOM 47 C LIG 1 8.771 -1.516 -0.647 0.00 0.00 +0.046 A ATOM 48 C LIG 1 9.416 -1.229 0.553 0.00 0.00 +0.132 A ATOM 49 C LIG 1 8.679 -0.794 1.651 0.00 0.00 +0.046 A ATOM 50 C LIG 1 7.298 -0.626 1.549 0.00 0.00 +0.007 A BRANCH 48 51 ATOM 51 O LIG 1 10.757 -1.368 0.753 0.00 0.00 -0.404 OA BRANCH 51 52 ATOM 52 P LIG 1 11.863 -1.286 -0.395 0.00 0.00 +0.528 P ATOM 53 O LIG 1 11.805 -2.276 -1.509 0.00 0.00 -0.216 OA BRANCH 52 54 ATOM 54 O LIG 1 13.259 -1.312 0.382 0.00 0.00 -0.293 OA ATOM 55 H LIG 1 13.999 -1.452 -0.234 0.00 0.00 +0.223 HD ENDBRANCH 52 54 BRANCH 52 56 ATOM 56 O LIG 1 11.822 0.226 -0.912 0.00 0.00 -0.293 OA ATOM 57 H LIG 1 11.136 0.345 -1.593 0.00 0.00 +0.223 HD ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 58 ATOM 58 C LIG 1 0.523 -0.999 -2.371 0.00 0.00 +0.141 C ATOM 59 C LIG 1 0.357 0.302 -3.151 0.00 0.00 +0.040 C BRANCH 58 60 ATOM 60 O LIG 1 1.520 -1.792 -3.043 0.00 0.00 -0.390 OA ATOM 61 H LIG 1 1.159 -2.005 -3.923 0.00 0.00 +0.210 HD ENDBRANCH 58 60 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 23