REMARK Name = BDB033014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.262 0.360 0.614 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 -1.453 1.157 0.917 0.00 0.00 +0.087 C ATOM 3 C LIG 1 -2.382 1.196 -0.287 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -2.748 -0.193 -0.820 0.00 0.00 +0.110 C ATOM 5 C LIG 1 -1.588 -1.197 -0.796 0.00 0.00 +0.042 C ATOM 6 C LIG 1 -0.612 -1.042 0.370 0.00 0.00 +0.087 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.040 -0.670 -0.326 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.392 -1.438 0.745 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.563 -1.964 1.854 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -4.479 -2.431 3.005 0.00 0.00 +0.114 C ATOM 11 N LIG 1 -5.643 -3.199 2.527 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -6.537 -2.521 1.573 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -6.158 -4.313 3.175 0.00 0.00 +0.213 C ATOM 14 O LIG 1 -7.277 -4.763 2.927 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -5.283 -4.987 4.199 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.746 -1.699 0.613 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -6.158 -0.971 -0.532 0.00 0.00 +0.152 A ATOM 18 N LIG 1 -5.121 -0.301 -1.047 0.00 0.00 -0.155 NA BRANCH 17 19 ATOM 19 N LIG 1 -7.438 -0.923 -1.017 0.00 0.00 -0.283 N ATOM 20 C LIG 1 -8.129 0.247 -1.438 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -9.301 0.184 -2.213 0.00 0.00 -0.025 A ATOM 22 C LIG 1 -9.987 1.361 -2.566 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -9.514 2.627 -2.192 0.00 0.00 -0.006 A ATOM 24 C LIG 1 -8.328 2.718 -1.452 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -9.869 -1.135 -2.662 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -8.808 -2.217 -2.620 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -7.669 1.527 -1.075 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -8.133 -2.197 -1.259 0.00 0.00 +0.113 C BRANCH 23 29 ATOM 29 C LIG 1 -10.285 3.790 -2.584 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -10.599 4.110 -3.888 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -11.331 5.260 -3.829 0.00 0.00 -0.274 N ATOM 32 C LIG 1 -11.872 6.002 -4.940 0.00 0.00 +0.172 C ATOM 33 N LIG 1 -11.545 5.697 -2.575 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -10.895 4.808 -1.818 0.00 0.00 +0.142 A ENDBRANCH 23 29 BRANCH 24 35 ATOM 35 C LIG 1 -7.728 4.032 -1.026 0.00 0.00 +0.372 C ATOM 36 F LIG 1 -7.661 4.958 -2.023 0.00 0.00 -0.204 F ATOM 37 F LIG 1 -8.418 4.617 -0.006 0.00 0.00 -0.204 F ENDBRANCH 24 35 ENDBRANCH 17 19 ENDBRANCH 4 7 BRANCH 1 38 ATOM 38 C LIG 1 0.741 0.501 1.692 0.00 0.00 +0.180 C BRANCH 38 41 ATOM 39 N LIG 1 2.667 -0.822 2.419 0.00 0.00 -0.314 N ATOM 40 H LIG 1 2.400 -0.522 3.348 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.076 -0.179 1.342 0.00 0.00 +0.227 C ATOM 42 O LIG 1 2.583 -0.170 0.223 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 3.958 -1.457 2.254 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 4.328 -2.298 3.468 0.00 0.00 +0.020 C BRANCH 44 45 ATOM 45 C LIG 1 5.553 -3.197 3.262 0.00 0.00 +0.020 C BRANCH 45 46 ATOM 46 C LIG 1 6.851 -2.451 2.938 0.00 0.00 +0.101 C BRANCH 46 47 ATOM 47 N LIG 1 7.007 -2.283 1.495 0.00 0.00 -0.344 N ATOM 48 H LIG 1 6.150 -2.081 0.989 0.00 0.00 +0.146 HD BRANCH 47 53 ATOM 49 C LIG 1 10.381 -0.673 1.144 0.00 0.00 +0.047 A ATOM 50 C LIG 1 10.303 -0.256 -0.203 0.00 0.00 +0.058 A ATOM 51 C LIG 1 9.152 -0.541 -0.953 0.00 0.00 +0.017 A ATOM 52 C LIG 1 8.069 -1.193 -0.359 0.00 0.00 +0.024 A ATOM 53 C LIG 1 8.095 -1.565 0.989 0.00 0.00 +0.029 A ATOM 54 C LIG 1 9.274 -1.326 1.712 0.00 0.00 +0.047 A BRANCH 49 57 ATOM 55 C LIG 1 13.247 -0.355 3.595 0.00 0.00 +0.109 C ATOM 56 C LIG 1 11.822 -0.666 3.215 0.00 0.00 +0.214 C ATOM 57 N LIG 1 11.577 -0.447 1.874 0.00 0.00 -0.285 N ATOM 58 H LIG 1 12.355 -0.089 1.315 0.00 0.00 +0.155 HD ATOM 59 O LIG 1 11.011 -1.027 4.062 0.00 0.00 -0.276 OA ENDBRANCH 49 57 BRANCH 50 60 ATOM 60 C LIG 1 11.445 0.465 -0.849 0.00 0.00 +0.250 C ATOM 61 N LIG 1 11.097 1.388 -1.815 0.00 0.00 -0.276 N ATOM 62 H LIG 1 10.126 1.632 -1.970 0.00 0.00 +0.156 HD ATOM 63 O LIG 1 12.588 0.233 -0.460 0.00 0.00 -0.270 OA BRANCH 61 64 ATOM 64 C LIG 1 12.019 2.087 -2.558 0.00 0.00 +0.074 A ATOM 65 S LIG 1 11.329 3.220 -3.623 0.00 0.00 -0.050 S ATOM 66 C LIG 1 12.861 3.683 -4.198 0.00 0.00 +0.165 A ATOM 67 C LIG 1 13.889 2.984 -3.598 0.00 0.00 +0.042 A ATOM 68 C LIG 1 13.391 2.050 -2.635 0.00 0.00 +0.033 A BRANCH 66 69 ATOM 69 N LIG 1 12.989 4.697 -5.210 0.00 0.00 +0.063 N ATOM 70 O LIG 1 11.967 5.291 -5.578 0.00 0.00 -0.126 OA ATOM 71 O LIG 1 14.134 4.904 -5.636 0.00 0.00 -0.126 OA ENDBRANCH 66 69 ENDBRANCH 61 64 ENDBRANCH 50 60 ENDBRANCH 47 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 16