REMARK Name = BDB008300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.631 1.080 1.939 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.625 0.045 2.181 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.386 0.654 2.843 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.862 1.833 2.013 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -0.060 1.457 0.727 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.240 1.524 1.573 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.467 2.441 2.556 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -1.962 2.879 1.830 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.191 2.248 1.173 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.391 -0.350 0.905 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.444 -1.118 1.543 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -5.207 -0.684 1.861 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -4.878 0.581 1.545 0.00 0.00 +0.218 A ATOM 14 N LIG 1 -5.734 1.394 0.902 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.955 0.916 0.588 0.00 0.00 +0.121 A BRANCH 10 19 ATOM 16 C LIG 1 -11.967 -1.064 0.194 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -11.037 0.162 0.094 0.00 0.00 +0.059 C ATOM 18 N LIG 1 -9.826 0.100 0.975 0.00 0.00 -0.282 NA ATOM 19 C LIG 1 -8.764 -0.867 0.551 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -8.816 -1.128 -0.934 0.00 0.00 +0.042 A ATOM 21 N LIG 1 -8.024 -2.015 -1.616 0.00 0.00 -0.356 N ATOM 22 H LIG 1 -7.290 -2.583 -1.216 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -8.363 -2.018 -2.954 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -9.397 -1.094 -3.125 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -9.931 -0.906 -4.414 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -9.416 -1.646 -5.485 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -8.385 -2.562 -5.285 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -7.837 -2.765 -4.014 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -9.671 -0.548 -1.846 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -10.676 0.443 -1.394 0.00 0.00 +0.056 C BRANCH 18 31 ATOM 31 C LIG 1 -10.223 -0.038 2.402 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -9.152 0.076 3.496 0.00 0.00 +0.355 C ATOM 33 F LIG 1 -8.478 -1.101 3.590 0.00 0.00 -0.208 F ATOM 34 F LIG 1 -9.768 0.247 4.697 0.00 0.00 -0.208 F ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 6 35 ATOM 35 C LIG 1 2.464 2.114 0.873 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 3.498 2.527 1.835 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 4.537 3.367 1.187 0.00 0.00 +0.110 C ATOM 38 C LIG 1 5.480 2.610 0.220 0.00 0.00 +0.125 C ATOM 39 N LIG 1 6.100 1.445 0.898 0.00 0.00 -0.318 N ATOM 40 C LIG 1 7.153 0.885 0.149 0.00 0.00 +0.073 A ATOM 41 C LIG 1 7.781 1.632 -0.899 0.00 0.00 +0.142 A ATOM 42 O LIG 1 7.394 2.904 -1.265 0.00 0.00 -0.488 OA ATOM 43 C LIG 1 8.833 1.115 -1.661 0.00 0.00 +0.061 A ATOM 44 C LIG 1 9.279 -0.147 -1.343 0.00 0.00 +0.045 A ATOM 45 C LIG 1 10.378 -0.920 -1.929 0.00 0.00 +0.248 C ATOM 46 N LIG 1 10.396 -2.147 -1.288 0.00 0.00 -0.282 N ATOM 47 C LIG 1 9.446 -2.193 -0.183 0.00 0.00 +0.144 C ATOM 48 O LIG 1 11.125 -0.511 -2.793 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.721 -0.898 -0.316 0.00 0.00 -0.016 A ATOM 50 C LIG 1 7.668 -0.395 0.435 0.00 0.00 +0.032 A ATOM 51 C LIG 1 5.148 0.569 1.603 0.00 0.00 +0.121 C ATOM 52 C LIG 1 6.589 3.542 -0.269 0.00 0.00 +0.252 C ATOM 53 C LIG 1 4.182 1.391 2.493 0.00 0.00 +0.103 C BRANCH 46 54 ATOM 54 C LIG 1 11.452 -3.149 -1.406 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.718 -2.670 -0.693 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.727 -2.400 0.510 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.848 -2.517 -1.451 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.671 -2.200 -0.958 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 13.982 -2.608 -2.811 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.069 -2.395 -3.343 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.751 -2.944 -3.611 0.00 0.00 +0.098 C ATOM 62 C LIG 1 11.704 -3.698 -2.809 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 7