REMARK Name = BDB040675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.130 1.532 3.147 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -3.491 1.429 2.115 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -3.712 0.558 1.093 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -2.796 0.736 0.093 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -2.762 0.106 -0.957 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -1.848 1.860 0.518 0.00 0.00 +0.141 C ATOM 7 C LIG 1 -0.395 1.490 0.575 0.00 0.00 -0.009 A ATOM 8 C LIG 1 0.383 2.534 0.061 0.00 0.00 -0.008 A ATOM 9 C LIG 1 1.768 2.451 0.025 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.393 1.287 0.499 0.00 0.00 -0.015 A ATOM 11 C LIG 1 1.599 0.244 1.022 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.480 3.686 -0.352 0.00 0.00 +0.199 C ATOM 13 F LIG 1 -0.541 4.649 0.606 0.00 0.00 -0.240 F ATOM 14 C LIG 1 0.203 0.343 1.069 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -1.859 3.030 -0.477 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -2.386 2.189 1.808 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -2.028 2.896 2.439 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 3.842 1.172 0.452 0.00 0.00 +0.020 A ATOM 19 C LIG 1 4.546 -0.011 0.355 0.00 0.00 +0.117 A ATOM 20 N LIG 1 5.871 0.326 0.312 0.00 0.00 -0.268 N ATOM 21 N LIG 1 6.082 1.654 0.365 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 4.851 2.164 0.454 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 6.993 -0.601 0.190 0.00 0.00 +0.110 C ATOM 24 C LIG 1 8.151 -0.273 1.147 0.00 0.00 +0.042 C ATOM 25 C LIG 1 9.264 0.483 0.423 0.00 0.00 +0.087 C ATOM 26 N LIG 1 9.844 -0.264 -0.710 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 8.896 -1.201 -1.336 0.00 0.00 +0.087 C ATOM 28 C LIG 1 7.456 -0.703 -1.269 0.00 0.00 +0.042 C BRANCH 26 29 ATOM 29 C LIG 1 11.061 -0.989 -0.285 0.00 0.00 +0.108 C ATOM 30 C LIG 1 12.246 -0.018 -0.109 0.00 0.00 +0.181 C ATOM 31 O LIG 1 13.079 -0.842 -0.974 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 11.879 -1.479 -1.496 0.00 0.00 +0.181 C ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 33 ATOM 33 C LIG 1 -4.824 -0.362 1.008 0.00 0.00 +0.213 C BRANCH 33 34 ATOM 34 C LIG 1 -5.931 0.289 0.174 0.00 0.00 +0.235 C ATOM 35 N LIG 1 -6.810 -0.513 -0.566 0.00 0.00 -0.276 N ATOM 36 O LIG 1 -6.051 1.520 0.173 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -6.829 -2.057 -0.593 0.00 0.00 +0.179 C ATOM 38 C LIG 1 -7.545 -2.741 -1.786 0.00 0.00 +0.197 C ATOM 39 O LIG 1 -6.377 -3.553 -2.064 0.00 0.00 -0.375 OA ATOM 40 C LIG 1 -5.574 -2.700 -1.220 0.00 0.00 +0.197 C BRANCH 37 41 ATOM 41 C LIG 1 -7.239 -2.713 0.718 0.00 0.00 +0.415 C ATOM 42 F LIG 1 -8.365 -2.164 1.224 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -6.265 -2.550 1.648 0.00 0.00 -0.168 F ATOM 44 F LIG 1 -7.444 -4.044 0.598 0.00 0.00 -0.168 F ENDBRANCH 37 41 ENDBRANCH 35 37 BRANCH 35 45 ATOM 45 C LIG 1 -7.885 0.205 -1.276 0.00 0.00 +0.164 C BRANCH 45 46 ATOM 46 C LIG 1 -9.228 0.054 -0.599 0.00 0.00 +0.059 A ATOM 47 N LIG 1 -10.018 -0.970 -1.020 0.00 0.00 -0.255 NA ATOM 48 C LIG 1 -11.207 -1.128 -0.385 0.00 0.00 +0.149 A ATOM 49 C LIG 1 -11.635 -0.321 0.652 0.00 0.00 +0.141 A ATOM 50 F LIG 1 -12.820 -0.532 1.237 0.00 0.00 -0.204 F ATOM 51 C LIG 1 -10.816 0.711 1.080 0.00 0.00 +0.042 A ATOM 52 C LIG 1 -9.589 0.904 0.449 0.00 0.00 +0.028 A ENDBRANCH 45 46 ENDBRANCH 35 45 ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 9