REMARK Name = BDB041858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.198 -0.009 0.271 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.352 0.697 -0.473 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.621 -0.201 -0.474 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.732 0.276 -0.224 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.448 -1.545 -0.888 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.133 -2.049 -0.857 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.628 -3.284 -1.270 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.421 -3.528 -0.684 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.058 -2.359 -0.159 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.068 -1.390 -0.271 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.198 1.476 1.226 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.067 0.870 1.284 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.840 0.656 0.127 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.320 1.072 -1.106 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.923 1.701 -1.176 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.672 1.911 -0.018 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.971 1.680 2.509 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.070 0.420 2.298 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.404 1.620 2.326 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.882 2.464 2.050 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.555 -0.670 2.505 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.271 1.389 2.616 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.506 0.540 1.904 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.949 -0.421 0.803 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.063 -0.279 -0.451 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.404 -0.341 0.501 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.790 0.750 -0.395 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 7.946 -1.684 0.165 0.00 0.00 +0.108 C ATOM 29 C LIG 1 9.484 -1.683 0.165 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.523 -1.705 -1.290 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.100 -1.995 -1.331 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.108 -4.197 -2.248 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.923 -3.764 -3.300 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.374 -4.676 -4.256 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.000 -6.018 -4.176 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.158 -6.447 -3.151 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.702 -5.537 -2.196 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.675 2.062 -0.041 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -4.244 2.617 -0.675 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.792 2.455 1.283 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -3.411 1.778 2.230 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.443 3.810 1.470 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -4.524 4.307 2.721 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -5.098 5.530 2.854 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -5.584 6.230 1.758 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -5.450 5.630 0.524 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -4.883 4.424 0.344 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -5.223 6.160 4.236 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -4.684 7.416 4.278 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -4.615 5.463 5.238 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.525 6.311 4.617 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.642 -2.401 -0.854 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.681 -2.063 -1.917 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12