REMARK Name = BDB045413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 -0.142 2.303 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.263 -0.175 1.959 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.561 -0.428 3.241 0.00 0.00 +0.113 C ATOM 4 N LIG 1 0.137 -1.606 4.005 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 0.267 -2.440 3.432 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.267 -1.488 4.390 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -2.170 -1.353 3.169 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -4.314 0.169 -1.213 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -3.545 -0.976 -1.000 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -2.726 -1.091 0.127 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.660 -0.055 1.067 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -3.433 1.094 0.845 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.253 1.205 -0.285 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 -5.068 0.138 -2.352 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.928 1.238 -2.643 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 -7.266 1.134 -1.917 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -7.975 -0.189 -2.198 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 -9.231 -0.235 -1.521 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 -10.298 0.330 -2.281 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 -13.966 0.446 -0.004 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -12.744 0.625 0.640 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.555 0.579 -0.090 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -11.573 0.341 -1.472 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -12.811 0.176 -2.110 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -14.000 0.223 -1.379 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 0.155 1.103 1.448 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 0.381 1.124 0.038 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 1.680 0.451 -0.333 0.00 0.00 -0.021 A ATOM 29 C LIG 1 2.866 0.763 0.349 0.00 0.00 +0.014 A ATOM 30 C LIG 1 4.082 0.144 0.018 0.00 0.00 -0.014 A ATOM 31 C LIG 1 4.113 -0.800 -1.030 0.00 0.00 -0.018 A ATOM 32 C LIG 1 5.330 -1.417 -1.358 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.503 -1.112 -0.658 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.477 -0.186 0.382 0.00 0.00 +0.121 A ATOM 35 C LIG 1 2.929 -1.099 -1.721 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.270 0.440 0.708 0.00 0.00 +0.054 A ATOM 37 C LIG 1 1.725 -0.479 -1.377 0.00 0.00 +0.006 A BRANCH 34 38 ATOM 38 O LIG 1 7.543 0.209 1.142 0.00 0.00 -0.491 OA BRANCH 38 39 ATOM 39 C LIG 1 8.775 -0.509 1.017 0.00 0.00 +0.244 C BRANCH 39 40 ATOM 40 C LIG 1 9.672 0.138 -0.054 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 N LIG 1 10.896 -0.631 -0.344 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 11.871 -0.625 0.770 0.00 0.00 +0.112 C ATOM 43 C LIG 1 12.608 0.713 0.956 0.00 0.00 +0.175 C ATOM 44 O LIG 1 13.260 1.121 -0.252 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 12.319 1.221 -1.328 0.00 0.00 +0.175 C ATOM 46 C LIG 1 11.582 -0.110 -1.551 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 15