REMARK Name = BDB016510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.153 -4.689 3.517 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 -1.305 -3.583 2.991 0.00 0.00 +0.267 C ATOM 3 C LIG 1 -2.149 -3.455 1.765 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -2.835 -2.302 1.576 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -3.660 -2.240 0.504 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -3.804 -3.291 -0.400 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -3.088 -4.465 -0.186 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.405 -1.005 0.357 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -4.821 -0.076 1.338 0.00 0.00 +0.144 A ATOM 10 N LIG 1 -5.441 0.987 0.815 0.00 0.00 -0.179 NA ATOM 11 N LIG 1 -5.400 0.756 -0.509 0.00 0.00 -0.271 N ATOM 12 C LIG 1 -5.974 1.708 -1.438 0.00 0.00 +0.143 C ATOM 13 C LIG 1 -5.557 3.172 -1.258 0.00 0.00 +0.023 C ATOM 14 C LIG 1 -4.130 3.523 -1.711 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -3.043 3.251 -0.663 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -2.166 2.050 -1.026 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -1.178 1.636 0.068 0.00 0.00 +0.104 C ATOM 18 N LIG 1 -1.833 1.256 1.303 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.668 1.754 1.586 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.420 0.387 2.290 0.00 0.00 +0.266 C ATOM 21 O LIG 1 -2.113 0.312 3.308 0.00 0.00 -0.268 OA ATOM 22 C LIG 1 -0.189 -0.403 2.126 0.00 0.00 +0.168 A ATOM 23 C LIG 1 0.104 -1.664 2.731 0.00 0.00 +0.084 A ATOM 24 C LIG 1 1.419 -1.924 2.425 0.00 0.00 +0.132 A ATOM 25 N LIG 1 1.831 -0.893 1.637 0.00 0.00 -0.266 N ATOM 26 N LIG 1 0.886 0.040 1.437 0.00 0.00 -0.164 NA ATOM 27 C LIG 1 -4.842 -0.452 -0.830 0.00 0.00 +0.118 A ATOM 28 C LIG 1 -2.253 -4.556 0.921 0.00 0.00 +0.033 A ATOM 29 N LIG 1 -0.670 -2.482 3.550 0.00 0.00 -0.277 N ATOM 30 H LIG 1 -0.121 -2.870 4.311 0.00 0.00 +0.155 HD ENDROOT BRANCH 25 31 ATOM 31 C LIG 1 3.153 -0.734 1.042 0.00 0.00 +0.110 C ATOM 32 C LIG 1 3.082 -0.661 -0.486 0.00 0.00 +0.046 C ATOM 33 C LIG 1 4.476 -0.524 -1.084 0.00 0.00 +0.110 C ATOM 34 N LIG 1 5.240 0.566 -0.478 0.00 0.00 -0.301 N ATOM 35 C LIG 1 6.287 1.211 -1.145 0.00 0.00 +0.225 C ATOM 36 O LIG 1 7.093 1.947 -0.587 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 5.268 0.613 0.982 0.00 0.00 +0.110 C ATOM 38 C LIG 1 3.880 0.493 1.596 0.00 0.00 +0.046 C BRANCH 35 39 ATOM 39 C LIG 1 6.398 1.016 -2.606 0.00 0.00 +0.150 C ATOM 40 C LIG 1 7.040 -0.213 -3.130 0.00 0.00 +0.261 C ATOM 41 F LIG 1 6.505 -0.846 -4.229 0.00 0.00 -0.205 F ATOM 42 F LIG 1 7.497 -1.192 -2.280 0.00 0.00 -0.205 F ATOM 43 C LIG 1 7.767 1.062 -3.277 0.00 0.00 +0.095 C ENDBRANCH 35 39 ENDBRANCH 25 31 TORSDOF 2