REMARK Name = BDB008340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.197 0.442 -0.679 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.614 1.560 0.080 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.094 1.409 0.232 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.258 -0.043 0.572 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.218 -0.996 -0.549 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.255 -0.350 -1.472 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.475 -1.363 -0.841 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.366 -0.438 -0.285 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.824 0.779 0.146 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.456 1.060 0.001 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.550 0.150 -0.567 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.107 -1.064 -0.994 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.848 -0.780 -0.128 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.082 -1.659 1.067 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -8.156 -0.843 2.323 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.152 -1.702 3.591 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.328 0.184 2.361 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.426 0.889 1.050 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.143 2.052 0.668 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.883 2.262 -0.690 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.430 3.335 -1.404 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -11.265 4.217 -0.710 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.542 4.031 0.642 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -9.039 1.254 -1.112 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -8.670 1.166 -2.049 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.989 2.953 1.343 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.755 0.422 -0.064 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -9.271 -2.529 0.868 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.115 -3.666 -0.157 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.263 -4.615 0.318 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -10.318 -4.286 -0.312 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -5.451 -3.659 -0.565 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.965 -2.557 -1.315 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.728 -0.285 0.978 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.724 -0.117 -0.092 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.872 -1.032 0.121 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.162 -0.630 -0.638 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.606 0.705 -0.196 0.00 0.00 -0.317 N ATOM 39 C LIG 1 6.967 0.960 -0.237 0.00 0.00 +0.093 A ATOM 40 C LIG 1 7.896 -0.024 -0.656 0.00 0.00 +0.237 A ATOM 41 O LIG 1 7.491 -1.290 -1.020 0.00 0.00 -0.473 OA ATOM 42 N LIG 1 9.233 0.152 -0.754 0.00 0.00 -0.207 NA ATOM 43 C LIG 1 9.699 1.374 -0.400 0.00 0.00 +0.129 A ATOM 44 C LIG 1 8.893 2.414 0.036 0.00 0.00 +0.035 A ATOM 45 C LIG 1 7.518 2.195 0.119 0.00 0.00 +0.031 A ATOM 46 C LIG 1 4.586 1.639 0.277 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.270 -1.655 -0.367 0.00 0.00 +0.254 C ATOM 48 C LIG 1 3.182 1.279 -0.269 0.00 0.00 +0.103 C BRANCH 43 49 ATOM 49 C LIG 1 11.182 1.565 -0.497 0.00 0.00 +0.263 C ATOM 50 N LIG 1 11.874 0.432 -0.872 0.00 0.00 -0.299 N ATOM 51 H LIG 1 11.279 -0.323 -1.222 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 11.711 2.643 -0.261 0.00 0.00 -0.269 OA BRANCH 50 53 ATOM 53 C LIG 1 13.281 0.463 -1.240 0.00 0.00 +0.160 C ATOM 54 C LIG 1 13.629 -0.889 -1.870 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.215 -1.231 -2.977 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.291 -1.790 -1.072 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.407 -2.712 -1.469 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.444 -1.722 0.289 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.724 -2.724 0.942 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.174 -0.388 0.942 0.00 0.00 +0.098 C ATOM 61 C LIG 1 14.218 0.749 -0.067 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 43 49 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9