REMARK Name = BDB029071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.059 0.307 -2.178 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.692 -0.832 -1.760 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.791 -0.464 -1.014 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.630 -1.515 -0.474 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.180 -2.800 -0.806 0.00 0.00 -0.302 N ATOM 6 C LIG 1 4.036 -3.008 -1.565 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.943 -3.927 -0.316 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.629 -1.303 0.210 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.831 0.960 -0.974 0.00 0.00 +0.014 A ATOM 10 N LIG 1 3.264 -2.082 -2.053 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.741 1.403 -1.708 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.768 1.863 -0.327 0.00 0.00 -0.012 A ATOM 13 C LIG 1 6.194 1.612 0.984 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.145 2.439 1.605 0.00 0.00 +0.081 A ATOM 15 C LIG 1 7.644 3.546 0.922 0.00 0.00 +0.164 A ATOM 16 C LIG 1 7.194 3.808 -0.371 0.00 0.00 +0.166 A ATOM 17 F LIG 1 7.682 4.870 -1.030 0.00 0.00 -0.202 F ATOM 18 C LIG 1 6.270 2.980 -1.001 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 7.591 2.103 2.978 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.719 2.937 3.862 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.844 0.776 3.212 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.254 0.544 4.106 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.913 0.100 2.461 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.596 4.360 1.470 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 8.751 5.099 0.853 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.877 0.346 -3.019 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.426 -1.067 -1.672 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.178 -1.742 -1.832 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.598 0.194 -2.218 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.196 1.129 -2.138 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.771 -1.232 0.290 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.764 -2.527 0.675 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.733 -3.312 0.288 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.672 -2.872 -0.482 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.570 -3.986 -0.915 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -0.658 -1.535 -0.883 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -1.718 -0.719 -0.475 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.079 -0.314 -1.460 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.453 0.478 -0.308 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -3.826 -0.412 0.702 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -4.764 -1.044 1.650 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -5.708 0.004 2.284 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -6.444 0.860 1.329 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 -5.473 1.440 0.379 0.00 0.00 +0.106 C BRANCH 43 45 ATOM 45 C LIG 1 -7.551 0.169 0.669 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -8.745 0.155 1.585 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -10.139 0.285 1.022 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -9.546 1.411 1.821 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9