REMARK Name = BDB060641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.484 -0.637 -0.966 0.00 0.00 -0.304 N ATOM 2 H LIG 1 1.792 -0.286 -1.869 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.324 -0.133 -0.429 0.00 0.00 +0.214 C ATOM 4 O LIG 1 0.014 -0.267 0.751 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.527 0.607 -1.445 0.00 0.00 +0.097 C BRANCH 5 6 ATOM 6 C LIG 1 -1.986 0.743 -1.017 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.685 -0.613 -0.916 0.00 0.00 +0.105 C BRANCH 7 8 ATOM 8 N LIG 1 -4.112 -0.460 -0.723 0.00 0.00 -0.311 N ATOM 9 H LIG 1 -4.478 -0.574 0.214 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.976 -0.364 -1.793 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -4.615 -0.366 -2.964 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.423 -0.287 -1.461 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.338 -0.902 -2.321 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -8.708 -0.841 -2.051 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -9.186 -0.143 -0.933 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -8.259 0.473 -0.075 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -6.885 0.406 -0.337 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 C LIG 1 -10.642 -0.073 -0.675 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -11.523 -1.189 -0.676 0.00 0.00 +0.173 A ATOM 20 N LIG 1 -12.861 -0.935 -0.487 0.00 0.00 -0.253 N ATOM 21 C LIG 1 -13.477 -2.151 -0.567 0.00 0.00 +0.232 A ATOM 22 N LIG 1 -12.582 -3.094 -0.758 0.00 0.00 -0.137 NA ATOM 23 C LIG 1 -13.382 0.350 -0.272 0.00 0.00 +0.203 A ATOM 24 N LIG 1 -12.566 1.370 -0.273 0.00 0.00 -0.223 NA ATOM 25 N LIG 1 -11.346 -2.488 -0.826 0.00 0.00 -0.129 NA ATOM 26 C LIG 1 -11.222 1.134 -0.487 0.00 0.00 +0.126 A BRANCH 23 27 ATOM 27 N LIG 1 -14.742 0.494 -0.079 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -15.245 -0.310 0.275 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 -15.299 1.723 0.471 0.00 0.00 +0.178 C BRANCH 29 30 ATOM 30 C LIG 1 -15.335 1.737 1.959 0.00 0.00 +0.122 A ATOM 31 O LIG 1 -16.208 0.868 2.549 0.00 0.00 -0.466 OA ATOM 32 C LIG 1 -16.081 1.030 3.891 0.00 0.00 +0.195 A ATOM 33 C LIG 1 -15.133 1.986 4.172 0.00 0.00 +0.041 A ATOM 34 C LIG 1 -14.645 2.440 2.924 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 2.515 -1.291 -0.152 0.00 0.00 +0.164 C BRANCH 35 38 ATOM 36 C LIG 1 5.825 0.592 0.608 0.00 0.00 +0.164 C ATOM 37 N LIG 1 4.577 -0.155 0.775 0.00 0.00 -0.286 N ATOM 38 C LIG 1 3.770 -0.398 -0.312 0.00 0.00 +0.237 C ATOM 39 O LIG 1 4.053 0.081 -1.417 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 4.308 -0.411 2.185 0.00 0.00 +0.140 C ATOM 41 C LIG 1 5.028 0.742 2.886 0.00 0.00 +0.134 C ATOM 42 C LIG 1 6.267 0.977 2.028 0.00 0.00 +0.065 C BRANCH 36 45 ATOM 43 N LIG 1 7.841 0.412 -0.771 0.00 0.00 -0.310 N ATOM 44 H LIG 1 7.650 1.370 -1.036 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 6.915 -0.287 -0.030 0.00 0.00 +0.234 C ATOM 46 O LIG 1 7.006 -1.493 0.199 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 8.933 -0.251 -1.446 0.00 0.00 +0.139 C BRANCH 47 51 ATOM 48 C LIG 1 12.723 1.614 -0.503 0.00 0.00 -0.010 A ATOM 49 C LIG 1 12.250 1.602 -1.824 0.00 0.00 +0.009 A ATOM 50 C LIG 1 11.021 1.011 -2.131 0.00 0.00 +0.006 A ATOM 51 C LIG 1 10.245 0.420 -1.125 0.00 0.00 -0.030 A ATOM 52 C LIG 1 10.717 0.439 0.196 0.00 0.00 +0.006 A ATOM 53 C LIG 1 11.942 1.033 0.504 0.00 0.00 +0.009 A BRANCH 48 56 ATOM 54 C LIG 1 15.672 0.532 -1.226 0.00 0.00 +0.067 C ATOM 55 C LIG 1 15.300 1.767 -0.486 0.00 0.00 +0.053 A ATOM 56 C LIG 1 14.017 2.207 -0.187 0.00 0.00 +0.042 A ATOM 57 S LIG 1 14.098 3.678 0.694 0.00 0.00 -0.075 S ATOM 58 C LIG 1 15.807 3.619 0.605 0.00 0.00 +0.156 A ATOM 59 N LIG 1 16.320 2.578 -0.013 0.00 0.00 -0.252 NA ENDBRANCH 48 56 ENDBRANCH 47 51 ENDBRANCH 43 47 ENDBRANCH 36 45 BRANCH 41 60 ATOM 60 O LIG 1 4.214 1.921 2.871 0.00 0.00 -0.390 OA ATOM 61 H LIG 1 3.902 2.052 1.956 0.00 0.00 +0.210 HD ENDBRANCH 41 60 ENDBRANCH 35 38 BRANCH 35 62 ATOM 62 C LIG 1 2.742 -2.772 -0.598 0.00 0.00 -0.011 C ATOM 63 C LIG 1 3.156 -2.889 -2.079 0.00 0.00 +0.013 C ATOM 64 C LIG 1 1.434 -3.572 -0.394 0.00 0.00 +0.013 C ATOM 65 C LIG 1 3.831 -3.438 0.267 0.00 0.00 +0.013 C ENDBRANCH 35 62 ENDBRANCH 1 35 TORSDOF 17