REMARK Name = BDB042872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.603 -0.467 0.446 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.359 -0.051 1.145 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -1.223 -0.643 0.311 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.526 0.354 -0.646 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.446 0.639 0.455 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.173 -0.736 0.968 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.830 -1.881 -0.323 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -3.248 -1.409 -0.632 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.334 -0.082 2.154 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -4.545 -0.951 1.382 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -4.622 -2.289 1.573 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -5.457 -2.696 2.543 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.200 -1.899 3.328 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.129 -0.561 3.136 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.282 1.292 2.078 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.648 1.704 0.064 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.501 1.879 0.852 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.522 2.797 0.444 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.657 3.492 -0.758 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.794 3.301 -1.531 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.938 3.986 -2.673 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.799 2.433 -1.124 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.208 -0.222 -0.194 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.805 0.915 0.523 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -8.406 1.350 1.503 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.478 -0.798 -1.349 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.155 -2.283 -1.165 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.229 -0.584 -2.664 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -10.692 -0.068 -0.237 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -9.467 -0.838 0.239 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 1.826 0.794 -0.068 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.892 1.997 -1.080 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.238 2.074 -1.813 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.563 3.355 -0.450 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.834 1.013 1.099 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.141 -0.230 1.943 0.00 0.00 +0.021 C BRANCH 36 37 ATOM 37 C LIG 1 4.271 0.001 2.956 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 5.576 0.220 2.341 0.00 0.00 -0.270 N ATOM 39 C LIG 1 6.253 -0.865 1.808 0.00 0.00 +0.406 C ATOM 40 O LIG 1 5.799 -2.003 1.782 0.00 0.00 -0.226 OA ATOM 41 C LIG 1 6.160 1.547 2.459 0.00 0.00 +0.135 C BRANCH 39 42 ATOM 42 O LIG 1 7.472 -0.531 1.315 0.00 0.00 -0.411 OA BRANCH 42 43 ATOM 43 C LIG 1 8.218 -1.607 0.725 0.00 0.00 +0.368 C ATOM 44 C LIG 1 8.966 -2.353 1.826 0.00 0.00 +0.100 C BRANCH 43 45 ATOM 45 O LIG 1 9.181 -1.020 -0.170 0.00 0.00 -0.425 OA BRANCH 45 46 ATOM 46 C LIG 1 9.640 -1.835 -1.153 0.00 0.00 +0.313 C ATOM 47 O LIG 1 9.317 -3.005 -1.307 0.00 0.00 -0.250 OA BRANCH 46 48 ATOM 48 C LIG 1 10.643 -1.122 -2.038 0.00 0.00 +0.092 C ATOM 49 C LIG 1 11.938 -0.875 -1.274 0.00 0.00 +0.019 C ATOM 50 C LIG 1 10.064 0.170 -2.605 0.00 0.00 +0.019 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17