REMARK Name = BDB017407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.649 1.744 1.059 0.00 0.00 -0.050 S ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.651 0.184 -1.280 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.023 1.145 -0.493 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -1.230 1.702 -0.950 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.784 1.307 -2.165 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.132 0.355 -2.936 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.072 -0.203 -2.496 0.00 0.00 +0.024 A BRANCH 2 9 ATOM 8 C LIG 1 2.684 -1.292 -1.438 0.00 0.00 +0.238 C ATOM 9 N LIG 1 1.890 -0.338 -0.825 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.245 0.064 0.039 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 2.380 -1.938 -2.442 0.00 0.00 -0.273 OA BRANCH 8 23 ATOM 12 C LIG 1 6.280 1.223 0.470 0.00 0.00 +0.161 C ATOM 13 C LIG 1 5.372 0.370 -0.455 0.00 0.00 +0.239 C ATOM 14 O LIG 1 5.473 0.466 -1.682 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 4.521 -0.541 0.118 0.00 0.00 -0.262 N ATOM 16 C LIG 1 4.397 -0.760 1.534 0.00 0.00 +0.209 C ATOM 17 C LIG 1 3.539 -2.017 1.662 0.00 0.00 +0.060 C ATOM 18 C LIG 1 3.811 -2.799 0.368 0.00 0.00 -0.004 C ATOM 19 C LIG 1 2.678 -3.789 0.078 0.00 0.00 +0.013 C ATOM 20 C LIG 1 5.129 -3.593 0.490 0.00 0.00 +0.013 C ATOM 21 O LIG 1 3.705 0.316 2.140 0.00 0.00 -0.359 OA ATOM 22 C LIG 1 4.154 1.634 1.838 0.00 0.00 +0.164 C ATOM 23 C LIG 1 3.978 -1.658 -0.671 0.00 0.00 +0.170 C ATOM 24 C LIG 1 5.660 1.783 1.758 0.00 0.00 +0.060 C BRANCH 12 26 ATOM 25 C LIG 1 7.973 2.960 -0.042 0.00 0.00 +0.230 C ATOM 26 N LIG 1 6.817 2.294 -0.377 0.00 0.00 -0.303 N ATOM 27 H LIG 1 6.572 2.214 -1.360 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 8.500 2.815 1.063 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 8.517 3.976 -1.086 0.00 0.00 +0.137 C ATOM 30 C LIG 1 8.251 3.611 -2.546 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 10.834 3.134 -1.193 0.00 0.00 +0.101 C ATOM 32 N LIG 1 9.956 4.241 -0.825 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 10.046 4.381 0.187 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 12 26 ENDBRANCH 8 23 ENDBRANCH 2 9 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 S LIG 1 -0.790 1.240 2.434 0.00 0.00 -0.050 S BRANCH 34 35 ATOM 35 C LIG 1 -0.277 -0.401 2.942 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -0.837 -1.574 2.389 0.00 0.00 +0.048 A ATOM 37 C LIG 1 -0.405 -2.816 2.869 0.00 0.00 +0.024 A ATOM 38 C LIG 1 0.545 -2.900 3.892 0.00 0.00 +0.002 A ATOM 39 C LIG 1 1.085 -1.742 4.442 0.00 0.00 +0.001 A ATOM 40 C LIG 1 0.678 -0.496 3.967 0.00 0.00 +0.017 A BRANCH 36 41 ATOM 41 N LIG 1 -1.796 -1.451 1.356 0.00 0.00 -0.283 N ATOM 42 H LIG 1 -2.036 -0.490 1.093 0.00 0.00 +0.155 HD ATOM 43 C LIG 1 -2.580 -2.447 0.797 0.00 0.00 +0.238 C ATOM 44 O LIG 1 -2.683 -3.595 1.223 0.00 0.00 -0.273 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.461 -1.917 -0.364 0.00 0.00 +0.170 C ATOM 46 C LIG 1 -3.973 -2.964 -1.376 0.00 0.00 -0.004 C ATOM 47 C LIG 1 -2.933 -4.005 -1.800 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -4.465 -2.246 -2.654 0.00 0.00 +0.013 C ATOM 49 C LIG 1 -5.173 -3.587 -0.633 0.00 0.00 +0.060 C ATOM 50 C LIG 1 -5.704 -2.468 0.276 0.00 0.00 +0.209 C ATOM 51 O LIG 1 -6.903 -1.937 -0.249 0.00 0.00 -0.359 OA ATOM 52 C LIG 1 -7.793 -1.493 0.773 0.00 0.00 +0.164 C ATOM 53 C LIG 1 -7.145 -0.553 1.788 0.00 0.00 +0.060 C ATOM 54 C LIG 1 -6.141 0.418 1.179 0.00 0.00 +0.161 C ATOM 55 C LIG 1 -4.770 -0.171 0.786 0.00 0.00 +0.239 C ATOM 56 O LIG 1 -3.762 0.544 0.806 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -4.699 -1.428 0.243 0.00 0.00 -0.262 N BRANCH 54 58 ATOM 58 N LIG 1 -6.678 1.123 0.019 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -6.637 0.638 -0.869 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -7.382 2.297 0.137 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -7.632 2.799 1.235 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -7.912 2.902 -1.192 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -6.927 2.800 -2.356 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -8.390 4.290 -0.967 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -8.911 4.276 -0.084 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -7.315 5.266 -0.815 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 ENDBRANCH 43 45 ENDBRANCH 36 41 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 13