REMARK Name = BDB029041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.712 -3.814 2.950 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -4.015 -2.626 2.065 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -5.066 -1.782 2.444 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.837 -2.035 3.651 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.420 -0.649 1.687 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.325 0.124 1.987 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.613 -0.476 0.499 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.591 0.481 -0.553 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.586 0.085 -1.423 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -3.012 -1.061 -0.925 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.628 -1.401 0.248 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -3.279 -2.467 0.999 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.385 1.679 -0.767 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.997 1.911 -2.007 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.752 3.074 -2.224 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.922 3.997 -1.176 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.308 3.764 0.059 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -6.468 4.880 1.372 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -5.541 2.615 0.261 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -7.390 3.333 -3.542 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.303 4.146 -3.642 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.902 2.685 -4.643 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.269 2.996 -5.536 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.980 2.273 -4.659 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.673 5.137 -1.331 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.155 5.085 -2.188 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -1.931 -1.807 -1.547 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.566 -1.344 -1.079 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.347 -1.506 0.278 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.136 -1.844 0.832 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.246 -0.906 -1.891 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 0.819 -1.180 1.019 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.784 -1.298 2.410 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.620 -1.820 3.262 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.921 -0.969 3.122 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.073 -0.550 2.554 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.137 -0.455 1.207 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.011 -0.747 0.428 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.330 -0.024 0.618 0.00 0.00 -0.310 N ATOM 40 C LIG 1 4.807 -0.734 -0.594 0.00 0.00 +0.086 C ATOM 41 C LIG 1 4.687 0.204 -1.800 0.00 0.00 +0.029 C ATOM 42 C LIG 1 6.265 -1.276 -0.421 0.00 0.00 +0.107 C ATOM 43 N LIG 1 7.273 -0.370 0.152 0.00 0.00 -0.297 NA ATOM 44 C LIG 1 6.683 0.772 0.862 0.00 0.00 +0.103 C ATOM 45 C LIG 1 5.372 0.387 1.581 0.00 0.00 +0.122 C BRANCH 43 46 ATOM 46 C LIG 1 8.458 -0.122 -0.673 0.00 0.00 +0.051 C ATOM 47 C LIG 1 9.582 0.536 0.139 0.00 0.00 +0.024 C ATOM 48 C LIG 1 8.194 0.690 -1.946 0.00 0.00 +0.024 C ENDBRANCH 43 46 ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 8