REMARK Name = BDB065181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.694 -0.388 0.937 0.00 0.00 +0.038 C ATOM 2 C LIG 1 3.311 0.849 1.759 0.00 0.00 +0.025 C ATOM 3 C LIG 1 3.863 -1.587 1.892 0.00 0.00 +0.025 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 4.995 -0.138 0.082 0.00 0.00 +0.175 C BRANCH 4 5 ATOM 5 C LIG 1 6.223 0.198 0.972 0.00 0.00 +0.238 C ATOM 6 N LIG 1 6.511 1.515 1.249 0.00 0.00 -0.286 N ATOM 7 C LIG 1 6.027 2.752 0.620 0.00 0.00 +0.164 C ATOM 8 C LIG 1 5.947 3.695 1.818 0.00 0.00 +0.065 C ATOM 9 C LIG 1 7.205 3.338 2.621 0.00 0.00 +0.134 C ATOM 10 C LIG 1 7.430 1.846 2.330 0.00 0.00 +0.140 C ATOM 11 O LIG 1 6.894 -0.709 1.478 0.00 0.00 -0.273 OA BRANCH 7 12 ATOM 12 C LIG 1 7.038 3.298 -0.423 0.00 0.00 +0.234 C ATOM 13 N LIG 1 7.383 2.432 -1.428 0.00 0.00 -0.310 N ATOM 14 H LIG 1 7.059 1.467 -1.427 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 7.457 4.453 -0.382 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 8.476 2.714 -2.331 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 9.723 2.003 -1.862 0.00 0.00 -0.030 A ATOM 18 C LIG 1 10.040 0.737 -2.366 0.00 0.00 +0.006 A ATOM 19 C LIG 1 11.139 0.030 -1.874 0.00 0.00 +0.009 A ATOM 20 C LIG 1 11.941 0.576 -0.863 0.00 0.00 -0.010 A ATOM 21 C LIG 1 11.632 1.850 -0.368 0.00 0.00 +0.009 A ATOM 22 C LIG 1 10.532 2.556 -0.862 0.00 0.00 +0.006 A BRANCH 20 23 ATOM 23 C LIG 1 13.053 -0.199 -0.311 0.00 0.00 +0.042 A ATOM 24 C LIG 1 13.058 -1.458 0.277 0.00 0.00 +0.053 A ATOM 25 C LIG 1 11.881 -2.337 0.515 0.00 0.00 +0.067 C ATOM 26 N LIG 1 14.309 -1.911 0.684 0.00 0.00 -0.252 NA ATOM 27 C LIG 1 15.218 -1.005 0.407 0.00 0.00 +0.156 A ATOM 28 S LIG 1 14.654 0.421 -0.350 0.00 0.00 -0.075 S ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 O LIG 1 6.967 3.587 4.000 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 7.809 3.458 4.467 0.00 0.00 +0.210 HD ENDBRANCH 9 29 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 N LIG 1 5.370 -1.316 -0.711 0.00 0.00 -0.300 N ATOM 32 H LIG 1 5.228 -2.235 -0.311 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 6.237 -1.225 -1.770 0.00 0.00 +0.251 C ATOM 34 O LIG 1 6.674 -0.164 -2.203 0.00 0.00 -0.272 OA BRANCH 33 35 ATOM 35 C LIG 1 6.649 -2.547 -2.329 0.00 0.00 +0.187 C ATOM 36 C LIG 1 7.682 -3.367 -1.587 0.00 0.00 +0.053 C ATOM 37 C LIG 1 8.019 -2.761 -2.916 0.00 0.00 +0.053 C ATOM 38 F LIG 1 5.629 -3.295 -2.920 0.00 0.00 -0.232 F ENDBRANCH 33 35 ENDBRANCH 4 31 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 S LIG 1 2.309 -0.734 -0.298 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 0.866 -1.138 0.755 0.00 0.00 +0.073 C BRANCH 40 44 ATOM 41 C LIG 1 -2.922 -0.919 1.041 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.178 -0.710 -0.285 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.044 0.316 -0.170 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.076 0.060 1.000 0.00 0.00 -0.001 C ATOM 45 C LIG 1 -0.870 -0.150 2.300 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -1.927 -1.241 2.168 0.00 0.00 +0.005 C BRANCH 41 47 ATOM 47 C LIG 1 -3.993 -2.037 0.972 0.00 0.00 +0.088 C BRANCH 47 52 ATOM 48 C LIG 1 -8.446 -1.444 -2.325 0.00 0.00 +0.247 C ATOM 49 N LIG 1 -7.289 -1.089 -1.643 0.00 0.00 -0.295 N ATOM 50 C LIG 1 -5.986 -1.432 -2.213 0.00 0.00 +0.123 C ATOM 51 C LIG 1 -5.121 -2.256 -1.233 0.00 0.00 +0.103 C ATOM 52 N LIG 1 -5.179 -1.799 0.163 0.00 0.00 -0.299 NA ATOM 53 C LIG 1 -5.857 -0.519 0.348 0.00 0.00 +0.103 C ATOM 54 C LIG 1 -7.267 -0.550 -0.277 0.00 0.00 +0.123 C ATOM 55 O LIG 1 -8.459 -2.025 -3.406 0.00 0.00 -0.270 OA BRANCH 48 59 ATOM 56 C LIG 1 -12.221 -0.587 -0.496 0.00 0.00 +0.076 A ATOM 57 C LIG 1 -11.764 -1.925 -0.635 0.00 0.00 +0.142 A ATOM 58 C LIG 1 -10.537 -2.197 -1.246 0.00 0.00 +0.060 A ATOM 59 C LIG 1 -9.747 -1.136 -1.697 0.00 0.00 +0.040 A ATOM 60 C LIG 1 -10.184 0.183 -1.585 0.00 0.00 +0.015 A ATOM 61 C LIG 1 -11.415 0.451 -0.982 0.00 0.00 +0.028 A BRANCH 57 62 ATOM 62 O LIG 1 -12.619 -2.885 -0.136 0.00 0.00 -0.493 OA ATOM 63 C LIG 1 -12.174 -4.235 -0.187 0.00 0.00 +0.277 C ENDBRANCH 57 62 BRANCH 56 64 ATOM 64 N LIG 1 -13.463 -0.376 0.124 0.00 0.00 -0.281 N ATOM 65 H LIG 1 -13.922 -1.229 0.423 0.00 0.00 +0.155 HD BRANCH 64 71 ATOM 66 C LIG 1 -14.606 3.019 0.572 0.00 0.00 +0.142 A ATOM 67 C LIG 1 -15.802 2.806 1.244 0.00 0.00 +0.099 A ATOM 68 CL LIG 1 -16.849 4.076 1.740 0.00 0.00 -0.078 Cl ATOM 69 C LIG 1 -16.134 1.494 1.484 0.00 0.00 +0.137 A ATOM 70 N LIG 1 -15.368 0.451 1.112 0.00 0.00 -0.221 NA ATOM 71 C LIG 1 -14.218 0.733 0.476 0.00 0.00 +0.221 A ATOM 72 N LIG 1 -13.819 1.985 0.203 0.00 0.00 -0.198 NA BRANCH 66 74 ATOM 73 C LIG 1 -12.992 4.456 -0.512 0.00 0.00 +0.127 C ATOM 74 N LIG 1 -14.164 4.339 0.336 0.00 0.00 -0.331 N ATOM 75 H LIG 1 -14.945 4.902 0.007 0.00 0.00 +0.147 HD ENDBRANCH 66 74 ENDBRANCH 64 71 ENDBRANCH 56 64 ENDBRANCH 48 59 ENDBRANCH 47 52 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 19