REMARK Name = BDB022695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 -1.413 -1.537 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.366 -1.798 -2.065 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.110 -1.254 -1.764 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.065 -2.019 -1.881 0.00 0.00 -0.029 A ATOM 5 C LIG 1 0.034 -3.350 -2.301 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.279 -3.897 -2.605 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.439 -3.125 -2.488 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.814 -1.252 -2.167 0.00 0.00 +0.222 C ATOM 9 N LIG 1 3.485 -0.955 -1.904 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.277 -0.014 -1.592 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.241 -2.310 -2.617 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 6.651 1.660 1.428 0.00 0.00 +0.239 C ATOM 13 N LIG 1 6.741 1.046 0.186 0.00 0.00 -0.297 N ATOM 14 C LIG 1 5.905 -0.072 -0.264 0.00 0.00 +0.120 C ATOM 15 C LIG 1 5.749 -0.105 -1.787 0.00 0.00 +0.093 C ATOM 16 C LIG 1 7.118 -0.198 -2.479 0.00 0.00 +0.016 C ATOM 17 C LIG 1 8.230 0.516 -1.707 0.00 0.00 +0.020 C ATOM 18 C LIG 1 7.693 1.597 -0.778 0.00 0.00 +0.108 C ATOM 19 O LIG 1 7.228 2.711 1.699 0.00 0.00 -0.271 OA BRANCH 12 21 ATOM 20 C LIG 1 5.371 1.644 3.524 0.00 0.00 +0.013 C ATOM 21 C LIG 1 5.819 0.973 2.455 0.00 0.00 +0.060 C ENDBRANCH 12 21 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -1.470 -1.177 -0.115 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.039 -1.893 0.473 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.543 -0.541 0.473 0.00 0.00 +0.223 A ATOM 25 N LIG 1 -2.745 -0.740 1.847 0.00 0.00 -0.183 N ATOM 26 C LIG 1 -3.786 -0.147 2.502 0.00 0.00 +0.168 A ATOM 27 C LIG 1 -3.688 -0.567 3.814 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -2.550 -1.422 3.818 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -4.638 0.661 1.820 0.00 0.00 -0.175 NA ATOM 30 C LIG 1 -4.401 0.809 0.551 0.00 0.00 +0.323 A ATOM 31 N LIG 1 -1.975 -1.542 2.616 0.00 0.00 -0.170 NA ATOM 32 N LIG 1 -3.377 0.226 -0.167 0.00 0.00 -0.161 NA BRANCH 27 33 ATOM 33 C LIG 1 -4.583 -0.200 4.960 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -3.821 0.552 6.052 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -5.285 -1.428 5.543 0.00 0.00 +0.012 C ENDBRANCH 27 33 BRANCH 30 36 ATOM 36 O LIG 1 -5.233 1.608 -0.164 0.00 0.00 -0.459 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.022 1.818 -1.575 0.00 0.00 +0.181 C ATOM 38 C LIG 1 -5.710 3.132 -1.956 0.00 0.00 +0.073 C ATOM 39 C LIG 1 -6.154 3.142 -3.413 0.00 0.00 +0.163 C ATOM 40 O LIG 1 -5.302 2.311 -4.194 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -5.449 0.925 -3.876 0.00 0.00 +0.163 C ATOM 42 C LIG 1 -5.619 0.670 -2.382 0.00 0.00 +0.073 C ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 9