REMARK Name = BDB010925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.276 -0.231 1.277 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.203 -0.791 0.574 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.987 -0.102 0.458 0.00 0.00 +0.051 A ATOM 4 C LIG 1 0.841 1.145 1.051 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.453 1.795 0.879 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -1.445 1.294 0.217 0.00 0.00 -0.171 NA ATOM 7 N LIG 1 -1.315 0.059 -0.389 0.00 0.00 -0.196 N ATOM 8 C LIG 1 1.894 1.731 1.774 0.00 0.00 +0.064 A ATOM 9 C LIG 1 -0.138 -0.704 -0.295 0.00 0.00 +0.280 A ATOM 10 O LIG 1 0.061 -1.822 -0.767 0.00 0.00 -0.265 OA ATOM 11 C LIG 1 3.106 1.025 1.879 0.00 0.00 +0.018 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.497 -0.352 -1.111 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -3.634 0.488 -1.141 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -4.836 0.170 -1.818 0.00 0.00 -0.034 A ATOM 15 C LIG 1 -4.862 -1.064 -2.485 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.761 -1.917 -2.481 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.593 -1.562 -1.802 0.00 0.00 +0.028 A BRANCH 14 18 ATOM 18 C LIG 1 -6.107 1.151 -1.792 0.00 0.00 +0.049 C ATOM 19 C LIG 1 -6.943 1.327 -3.090 0.00 0.00 +0.174 C ATOM 20 O LIG 1 -6.917 2.772 -2.949 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 -5.823 2.663 -2.009 0.00 0.00 +0.174 C BRANCH 18 22 ATOM 22 C LIG 1 -6.960 0.918 -0.529 0.00 0.00 +0.092 C BRANCH 22 23 ATOM 23 C LIG 1 -7.510 -0.467 -0.459 0.00 0.00 +0.134 A ATOM 24 N LIG 1 -7.107 -1.444 0.416 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.115 -1.348 1.452 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.835 -2.551 0.109 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.644 -2.282 -0.887 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.444 -0.970 -1.242 0.00 0.00 -0.135 NA ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 1.754 3.080 2.426 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.742 3.105 3.337 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.864 3.490 3.095 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.473 4.061 1.527 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 1 33 ATOM 33 C LIG 1 4.590 -0.979 1.406 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 9.514 -0.628 1.562 0.00 0.00 +0.009 C ATOM 35 C LIG 1 8.236 -0.172 0.860 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.987 -0.721 1.562 0.00 0.00 +0.088 C ATOM 37 N LIG 1 5.745 -0.168 0.996 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.808 0.053 -0.459 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.841 -0.815 -1.172 0.00 0.00 +0.016 C ATOM 40 C LIG 1 8.248 -0.589 -0.619 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 7