REMARK Name = BDB020363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.351 1.039 0.320 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.296 0.271 1.016 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.145 -1.169 0.470 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -2.130 -1.193 -1.016 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.035 -1.508 -1.810 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.039 -1.250 -3.020 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -3.252 -0.467 -1.629 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -3.298 0.989 -1.150 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.970 4.698 3.167 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -4.659 3.577 2.404 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.088 3.986 1.001 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.784 2.834 0.216 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.920 2.104 0.969 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.715 2.465 2.195 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.553 4.350 0.896 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.948 5.694 0.988 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -8.297 6.045 0.914 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.268 5.059 0.752 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.892 3.721 0.666 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.543 3.368 0.740 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -3.194 -2.123 1.082 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -3.518 -3.192 0.274 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.333 -3.094 -0.719 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -3.579 -2.042 2.245 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.494 -4.173 0.683 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.378 -5.339 -0.242 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -5.527 -5.571 -1.492 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -4.728 -6.975 -2.053 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -3.610 -7.267 -1.306 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.409 -6.324 -0.258 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 0.191 -2.237 -1.185 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.361 -2.092 -2.081 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.011 -1.915 -3.031 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.292 -1.029 -1.688 0.00 0.00 +0.054 C ATOM 35 C LIG 1 3.572 -1.161 -2.516 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.665 -0.181 -2.065 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.129 1.156 -1.478 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.127 2.300 -1.729 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.157 2.026 -0.730 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.437 1.739 0.513 0.00 0.00 +0.085 C ATOM 41 C LIG 1 4.110 1.116 0.066 0.00 0.00 +0.023 C ATOM 42 C LIG 1 2.754 1.474 -2.077 0.00 0.00 +0.010 C ATOM 43 C LIG 1 1.703 0.384 -1.833 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.127 3.116 -0.604 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.299 2.764 0.289 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.638 3.577 1.381 0.00 0.00 +0.005 A ATOM 47 C LIG 1 9.728 3.255 2.192 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.491 2.121 1.921 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.170 1.308 0.835 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.081 1.629 0.023 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 -0.141 -3.733 -1.042 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.974 -4.597 -0.436 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 1.383 -4.237 0.996 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.257 -4.440 2.010 0.00 0.00 +0.077 C BRANCH 54 55 ATOM 55 N LIG 1 0.737 -4.173 3.359 0.00 0.00 -0.330 NA ATOM 56 H LIG 1 1.075 -3.215 3.432 0.00 0.00 +0.118 HD ATOM 57 H LIG 1 -0.035 -4.257 4.021 0.00 0.00 +0.118 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 5 31 TORSDOF 15