REMARK Name = BDB006756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.770 1.207 -0.843 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.858 0.706 -1.726 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.908 1.753 -0.282 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -2.965 2.433 0.741 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.494 0.440 -1.056 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.460 1.181 -0.322 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -0.086 1.808 0.865 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.223 1.687 1.339 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.165 0.928 0.632 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.803 0.316 -0.578 0.00 0.00 +0.062 A BRANCH 5 12 ATOM 11 C LIG 1 0.957 -0.848 -3.015 0.00 0.00 +0.277 C ATOM 12 O LIG 1 0.018 -0.141 -2.212 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 C LIG 1 3.527 0.789 1.212 0.00 0.00 +0.342 C ATOM 14 O LIG 1 3.959 1.515 2.092 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 4.159 -0.270 0.654 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 5.464 -0.546 1.196 0.00 0.00 +0.369 C ATOM 17 C LIG 1 5.775 -1.993 0.826 0.00 0.00 +0.100 C BRANCH 16 18 ATOM 18 O LIG 1 6.427 0.320 0.590 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 7.584 0.433 1.284 0.00 0.00 +0.403 C ATOM 20 N LIG 1 8.412 1.282 0.615 0.00 0.00 -0.278 N ATOM 21 H LIG 1 8.041 1.663 -0.243 0.00 0.00 +0.152 HD ATOM 22 O LIG 1 7.838 -0.136 2.333 0.00 0.00 -0.226 OA BRANCH 20 23 ATOM 23 C LIG 1 9.803 1.462 0.977 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 10.750 0.454 0.317 0.00 0.00 +0.164 C ATOM 25 O LIG 1 10.436 -0.899 0.664 0.00 0.00 -0.342 OA ATOM 26 C LIG 1 10.917 -1.687 -0.432 0.00 0.00 +0.165 C ATOM 27 C LIG 1 12.149 -2.469 0.009 0.00 0.00 +0.074 C ATOM 28 C LIG 1 9.799 -2.621 -0.879 0.00 0.00 +0.074 C ATOM 29 O LIG 1 11.286 -0.827 -1.523 0.00 0.00 -0.347 OA ATOM 30 C LIG 1 10.716 0.441 -1.193 0.00 0.00 +0.196 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 3 31 ATOM 31 C LIG 1 -4.191 1.350 -1.052 0.00 0.00 +0.150 C ATOM 32 C LIG 1 -4.483 -0.154 -0.795 0.00 0.00 +0.074 C ATOM 33 C LIG 1 -5.945 -0.212 -0.223 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -6.036 1.226 0.422 0.00 0.00 +0.080 C ATOM 35 N LIG 1 -5.360 2.106 -0.543 0.00 0.00 -0.300 NA ATOM 36 H LIG 1 -5.012 2.945 -0.067 0.00 0.00 +0.123 HD BRANCH 32 37 ATOM 37 C LIG 1 -4.082 -1.060 -1.951 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -4.479 -0.817 -3.275 0.00 0.00 +0.145 A ATOM 39 F LIG 1 -5.211 0.272 -3.549 0.00 0.00 -0.204 F ATOM 40 C LIG 1 -4.091 -1.661 -4.319 0.00 0.00 +0.076 A ATOM 41 CL LIG 1 -4.572 -1.334 -5.940 0.00 0.00 -0.081 Cl ATOM 42 C LIG 1 -3.289 -2.769 -4.056 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.867 -3.023 -2.749 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -3.258 -2.175 -1.708 0.00 0.00 +0.007 A ENDBRANCH 32 37 BRANCH 33 45 ATOM 45 C LIG 1 -6.085 -1.389 0.776 0.00 0.00 +0.010 A ATOM 46 C LIG 1 -6.189 -2.711 0.298 0.00 0.00 +0.130 A ATOM 47 F LIG 1 -6.163 -2.955 -1.019 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -6.314 -3.810 1.145 0.00 0.00 +0.058 A ATOM 49 C LIG 1 -6.335 -3.609 2.517 0.00 0.00 +0.044 A ATOM 50 CL LIG 1 -6.489 -4.949 3.580 0.00 0.00 -0.083 Cl ATOM 51 C LIG 1 -6.228 -2.322 3.035 0.00 0.00 +0.020 A ATOM 52 C LIG 1 -6.102 -1.223 2.174 0.00 0.00 +0.009 A ENDBRANCH 33 45 BRANCH 33 53 ATOM 53 C LIG 1 -6.979 -0.324 -1.292 0.00 0.00 +0.076 C ATOM 54 N LIG 1 -7.825 -0.460 -2.079 0.00 0.00 -0.196 NA ENDBRANCH 33 53 BRANCH 34 55 ATOM 55 C LIG 1 -7.467 1.698 0.781 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C LIG 1 -7.651 3.078 1.490 0.00 0.00 -0.036 C ATOM 57 C LIG 1 -7.499 4.253 0.508 0.00 0.00 +0.010 C ATOM 58 C LIG 1 -6.673 3.260 2.660 0.00 0.00 +0.010 C ATOM 59 C LIG 1 -9.091 3.126 2.053 0.00 0.00 +0.010 C ENDBRANCH 55 56 ENDBRANCH 34 55 ENDBRANCH 3 31 TORSDOF 15