REMARK Name = BDB049454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.872 -0.270 2.758 0.00 0.00 -0.264 N ATOM 2 C LIG 1 1.605 -0.887 2.444 0.00 0.00 +0.082 A ATOM 3 C LIG 1 1.002 -1.690 3.445 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.280 -2.248 3.268 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.963 -2.078 2.073 0.00 0.00 +0.036 A ATOM 6 N LIG 1 -2.301 -2.523 1.941 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -2.388 -3.540 2.043 0.00 0.00 +0.154 HD ATOM 8 C LIG 1 -3.183 -2.017 0.975 0.00 0.00 +0.130 A ATOM 9 N LIG 1 -4.004 -2.922 0.282 0.00 0.00 -0.199 N ATOM 10 C LIG 1 -4.832 -2.483 -0.753 0.00 0.00 +0.178 A ATOM 11 N LIG 1 -4.830 -1.183 -1.191 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 -4.074 -0.312 -0.561 0.00 0.00 +0.127 A ATOM 13 N LIG 1 -3.953 0.981 -1.062 0.00 0.00 -0.307 N ATOM 14 C LIG 1 -3.461 2.115 -0.274 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -3.276 3.258 -1.271 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -4.244 2.957 -2.407 0.00 0.00 +0.058 C ATOM 17 O LIG 1 -1.919 3.474 -1.671 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 -1.260 2.433 -2.378 0.00 0.00 +0.187 C ATOM 19 C LIG 1 0.217 2.572 -2.131 0.00 0.00 -0.000 C ATOM 20 C LIG 1 1.021 1.691 -1.503 0.00 0.00 +0.011 C ATOM 21 C LIG 1 0.565 0.418 -0.855 0.00 0.00 +0.256 C ATOM 22 O LIG 1 1.429 0.075 0.235 0.00 0.00 -0.486 OA ATOM 23 C LIG 1 -4.629 1.467 -2.288 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -5.509 -3.603 -1.181 0.00 0.00 +0.105 A ATOM 25 CL LIG 1 -6.655 -3.730 -2.421 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 -5.028 -4.660 -0.393 0.00 0.00 +0.157 A ATOM 27 N LIG 1 -4.103 -4.270 0.487 0.00 0.00 -0.170 NA ATOM 28 C LIG 1 -3.284 -0.713 0.654 0.00 0.00 +0.087 A ATOM 29 C LIG 1 -0.301 -1.410 1.038 0.00 0.00 +0.070 A ATOM 30 C LIG 1 1.679 -1.861 4.777 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.173 -1.908 4.576 0.00 0.00 +0.101 C ATOM 32 C LIG 1 0.914 -0.732 1.223 0.00 0.00 +0.144 A ATOM 33 C LIG 1 3.635 -0.666 3.861 0.00 0.00 +0.220 C ATOM 34 O LIG 1 4.671 -0.106 4.221 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 3.393 0.859 1.985 0.00 0.00 +0.149 C BRANCH 35 38 ATOM 36 C LIG 1 5.782 1.332 -0.949 0.00 0.00 +0.120 A ATOM 37 C LIG 1 4.928 1.569 0.133 0.00 0.00 +0.050 A ATOM 38 C LIG 1 4.316 0.513 0.831 0.00 0.00 -0.026 A ATOM 39 C LIG 1 4.581 -0.798 0.415 0.00 0.00 +0.005 A ATOM 40 C LIG 1 5.426 -1.042 -0.669 0.00 0.00 +0.004 A ATOM 41 C LIG 1 6.024 0.019 -1.352 0.00 0.00 +0.045 A BRANCH 36 43 ATOM 42 C LIG 1 7.290 2.267 -2.531 0.00 0.00 +0.277 C ATOM 43 O LIG 1 6.303 2.461 -1.524 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 23 44 ATOM 44 C LIG 1 -4.212 0.692 -3.556 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 O LIG 1 -5.042 -0.445 -3.779 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 -5.090 -0.922 -2.921 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 23 44 TORSDOF 5