REMARK Name = BDB036759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 -1.142 1.483 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.239 0.312 1.108 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -2.677 0.726 1.507 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -3.170 0.005 2.786 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.991 -0.557 3.595 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -1.230 -1.500 2.837 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.641 0.708 0.416 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.261 0.450 -0.849 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.323 0.595 -1.627 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -5.383 0.981 -0.846 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.955 1.091 0.458 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.716 1.238 -1.363 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.797 1.516 -0.517 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -9.057 1.759 -1.056 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -10.082 2.026 -0.234 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -9.274 1.731 -2.428 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -8.210 1.452 -3.281 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -6.940 1.207 -2.750 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 C LIG 1 -1.868 -3.211 -1.637 0.00 0.00 +0.132 C ATOM 20 N LIG 1 -1.130 -2.331 -0.742 0.00 0.00 -0.301 N ATOM 21 C LIG 1 -1.650 -2.105 0.526 0.00 0.00 +0.247 C ATOM 22 O LIG 1 -2.711 -2.623 0.897 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 0.235 -1.981 -1.155 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 1.281 -3.043 -0.756 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 2.639 -2.685 -1.210 0.00 0.00 -0.331 N ATOM 26 C LIG 1 2.963 -3.058 -2.587 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.253 -1.564 -0.642 0.00 0.00 +0.030 A ATOM 28 C LIG 1 4.019 -0.656 -1.390 0.00 0.00 +0.026 A ATOM 29 C LIG 1 4.620 0.473 -0.811 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.476 0.726 0.547 0.00 0.00 +0.121 A ATOM 31 C LIG 1 3.749 -0.176 1.318 0.00 0.00 +0.047 A ATOM 32 C LIG 1 3.154 -1.302 0.733 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 O LIG 1 5.012 1.774 1.240 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 5.560 2.869 0.500 0.00 0.00 +0.264 C BRANCH 34 35 ATOM 35 C LIG 1 7.003 2.670 0.092 0.00 0.00 -0.010 A ATOM 36 C LIG 1 7.506 3.340 -1.034 0.00 0.00 +0.007 A ATOM 37 C LIG 1 8.842 3.192 -1.411 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.693 2.382 -0.661 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.210 1.723 0.468 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.875 1.871 0.846 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 2 41 ATOM 41 O LIG 1 -0.301 1.173 1.794 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 -0.126 1.942 1.220 0.00 0.00 +0.210 HD ENDBRANCH 2 41 BRANCH 4 43 ATOM 43 O LIG 1 -4.127 -1.030 2.526 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 -3.684 -1.763 2.037 0.00 0.00 +0.210 HD ENDBRANCH 4 43 BRANCH 5 45 ATOM 45 C LIG 1 -2.449 -1.271 4.876 0.00 0.00 +0.190 C BRANCH 45 46 ATOM 46 O LIG 1 -3.308 -0.455 5.663 0.00 0.00 -0.392 OA ATOM 47 H LIG 1 -4.213 -0.622 5.339 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 5 45 TORSDOF 14