REMARK Name = BDB000867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.563 0.133 -0.910 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.992 1.460 -0.842 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.085 2.426 -0.398 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.229 2.112 -0.061 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.669 0.786 -0.181 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.022 0.560 0.146 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.818 1.550 0.592 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.280 2.769 0.674 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.024 3.099 0.358 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.247 -0.205 -0.604 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.251 -1.299 -0.292 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.382 -0.876 -1.347 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.558 -0.754 0.007 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.272 -1.138 -0.889 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.725 -1.171 0.562 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.410 -2.242 0.053 0.00 0.00 -0.264 N ATOM 17 H LIG 1 4.155 -2.818 -0.740 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.558 -2.522 0.703 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.582 -1.619 1.697 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.460 -0.759 1.649 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.705 -1.601 2.677 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.987 -1.030 2.090 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.334 -1.589 0.871 0.00 0.00 -0.285 N ATOM 24 H LIG 1 7.639 -2.225 0.477 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.645 -0.204 2.719 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.463 -1.316 0.078 0.00 0.00 +0.036 A ATOM 27 C LIG 1 10.478 -0.430 0.440 0.00 0.00 +0.061 A ATOM 28 C LIG 1 11.557 -0.228 -0.417 0.00 0.00 +0.125 A ATOM 29 F LIG 1 12.528 0.625 -0.065 0.00 0.00 -0.205 F ATOM 30 C LIG 1 11.649 -0.893 -1.634 0.00 0.00 +0.038 A ATOM 31 C LIG 1 10.643 -1.780 -2.003 0.00 0.00 +0.005 A ATOM 32 C LIG 1 9.556 -1.989 -1.150 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -3.283 1.708 -1.228 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.737 3.060 -1.191 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -5.170 3.149 -1.721 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -6.242 2.785 -0.681 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 -6.195 1.402 -0.205 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -6.869 1.258 1.091 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -7.159 -0.205 1.419 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -8.172 -0.794 0.423 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -8.028 -0.144 -0.965 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -6.625 0.416 -1.208 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 -8.076 -2.323 0.368 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 O LIG 1 -6.828 -2.740 -0.167 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -6.848 -3.712 -0.208 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13