REMARK Name = BDB008343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.969 1.301 0.163 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.432 2.303 1.097 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.067 2.076 1.354 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.354 0.570 1.464 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.028 -0.139 0.137 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.001 0.630 -0.700 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.959 -0.947 0.219 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.994 -0.099 0.630 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.593 1.203 0.998 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.275 1.657 0.836 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.264 0.834 0.330 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.644 -0.477 0.026 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.461 -0.490 0.865 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.901 -1.887 0.556 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.243 -2.167 1.177 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.110 -2.319 2.702 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.398 -1.163 0.828 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.880 0.162 0.365 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.570 1.276 -0.182 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.599 2.191 -0.593 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.920 3.411 -1.198 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -11.274 3.704 -1.386 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -12.265 2.806 -0.994 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.367 1.636 -0.316 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.485 2.060 -0.571 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.927 1.586 -0.397 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.525 0.443 0.336 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.951 -2.138 -0.920 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.838 -3.614 -1.322 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.994 -4.276 -1.051 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.668 -3.702 -2.669 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -4.805 -3.039 1.145 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.160 -2.284 -0.017 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.714 0.203 2.104 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.009 0.370 1.443 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.459 -0.799 0.671 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.930 -0.691 0.196 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.181 0.604 -0.503 0.00 0.00 -0.317 N ATOM 39 C LIG 1 6.576 0.744 -0.755 0.00 0.00 +0.093 A ATOM 40 C LIG 1 7.567 -0.025 -0.106 0.00 0.00 +0.237 A ATOM 41 O LIG 1 7.272 -0.967 0.850 0.00 0.00 -0.473 OA ATOM 42 N LIG 1 8.890 0.078 -0.350 0.00 0.00 -0.207 NA ATOM 43 C LIG 1 9.261 0.993 -1.285 0.00 0.00 +0.129 A ATOM 44 C LIG 1 8.374 1.806 -1.977 0.00 0.00 +0.035 A ATOM 45 C LIG 1 7.015 1.676 -1.703 0.00 0.00 +0.031 A ATOM 46 C LIG 1 4.658 1.795 0.215 0.00 0.00 +0.121 C ATOM 47 C LIG 1 5.930 -0.868 1.344 0.00 0.00 +0.254 C ATOM 48 C LIG 1 3.190 1.596 0.658 0.00 0.00 +0.103 C BRANCH 43 49 ATOM 49 C LIG 1 10.732 1.081 -1.558 0.00 0.00 +0.263 C ATOM 50 N LIG 1 11.496 0.216 -0.798 0.00 0.00 -0.299 N ATOM 51 H LIG 1 10.940 -0.484 -0.305 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 11.194 1.853 -2.389 0.00 0.00 -0.269 OA BRANCH 50 53 ATOM 53 C LIG 1 12.864 -0.102 -1.163 0.00 0.00 +0.160 C ATOM 54 C LIG 1 12.906 -1.387 -2.007 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.934 -1.861 -2.589 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.134 -2.001 -2.094 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.143 -2.857 -2.632 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 15.171 -1.864 -1.206 0.00 0.00 +0.219 C ATOM 59 O LIG 1 16.082 -2.686 -1.164 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 15.141 -0.644 -0.316 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.717 -0.295 0.086 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 43 49 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9