REMARK Name = BDB004068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.238 -1.264 -1.483 0.00 0.00 -0.299 N ATOM 2 H LIG 1 1.530 -0.728 -0.672 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.281 0.588 0.024 0.00 0.00 +0.123 A ATOM 4 C LIG 1 -3.386 -0.796 -0.120 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.313 -1.577 -0.541 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.085 -0.958 -0.816 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -0.046 -1.819 -1.228 0.00 0.00 +0.134 A ATOM 8 N LIG 1 -0.237 -3.143 -1.371 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 -1.452 -3.612 -1.081 0.00 0.00 +0.223 A ATOM 10 C LIG 1 -0.976 0.446 -0.674 0.00 0.00 +0.017 A ATOM 11 N LIG 1 -2.500 -2.893 -0.665 0.00 0.00 -0.235 NA ATOM 12 C LIG 1 -2.066 1.205 -0.253 0.00 0.00 +0.046 A BRANCH 3 13 ATOM 13 O LIG 1 -4.268 1.438 0.436 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.604 0.937 0.550 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -5.862 0.430 1.964 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.185 -0.321 2.142 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -8.450 0.396 2.003 0.00 0.00 -0.303 NA BRANCH 17 19 ATOM 18 C LIG 1 -9.120 -0.615 -0.188 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -8.974 0.642 0.664 0.00 0.00 +0.081 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 -8.665 1.484 2.960 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -8.272 2.887 2.506 0.00 0.00 +0.020 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 2.350 -1.859 -2.121 0.00 0.00 +0.034 A ATOM 23 C LIG 1 3.636 -1.355 -1.854 0.00 0.00 +0.046 A ATOM 24 C LIG 1 4.792 -1.837 -2.492 0.00 0.00 +0.038 A ATOM 25 C LIG 1 4.636 -2.867 -3.446 0.00 0.00 -0.029 A ATOM 26 C LIG 1 5.812 -3.466 -4.171 0.00 0.00 +0.045 C ATOM 27 C LIG 1 3.352 -3.347 -3.750 0.00 0.00 +0.007 A ATOM 28 C LIG 1 2.225 -2.838 -3.104 0.00 0.00 +0.023 A BRANCH 24 29 ATOM 29 N LIG 1 6.075 -1.355 -2.189 0.00 0.00 -0.283 N ATOM 30 H LIG 1 6.833 -1.662 -2.779 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 6.587 -0.446 -1.268 0.00 0.00 +0.219 A ATOM 32 N LIG 1 5.824 0.141 -0.335 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 6.430 0.998 0.516 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.776 1.308 0.495 0.00 0.00 +0.020 A ATOM 35 C LIG 1 8.464 0.646 -0.501 0.00 0.00 +0.124 A ATOM 36 N LIG 1 7.905 -0.217 -1.379 0.00 0.00 -0.222 NA BRANCH 34 37 ATOM 37 C LIG 1 8.404 2.239 1.433 0.00 0.00 +0.003 A ATOM 38 C LIG 1 9.279 3.241 1.006 0.00 0.00 +0.119 A ATOM 39 N LIG 1 9.896 4.130 1.820 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 9.634 4.029 3.139 0.00 0.00 +0.111 A ATOM 41 C LIG 1 8.784 3.080 3.678 0.00 0.00 +0.020 A ATOM 42 C LIG 1 8.164 2.179 2.813 0.00 0.00 +0.011 A ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 24 29 ENDBRANCH 1 22 TORSDOF 12