REMARK Name = BDB051533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.088 -1.966 0.084 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.045 -0.999 0.427 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.643 0.328 0.623 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.320 0.725 0.482 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.640 -0.228 0.123 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.957 0.259 -0.013 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.269 1.546 0.220 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.265 2.357 0.562 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.018 2.008 0.698 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.244 -1.577 -0.066 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.600 -4.267 -0.348 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.551 -3.245 -0.084 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.981 -0.638 -0.417 0.00 0.00 -0.297 N ATOM 14 H LIG 1 2.704 -1.099 -1.282 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.380 -0.429 -0.408 0.00 0.00 +0.068 A ATOM 16 C LIG 1 5.181 -1.120 -1.327 0.00 0.00 +0.145 A ATOM 17 F LIG 1 4.591 -1.911 -2.238 0.00 0.00 -0.204 F ATOM 18 C LIG 1 6.572 -1.011 -1.338 0.00 0.00 +0.050 A ATOM 19 C LIG 1 7.225 -0.205 -0.397 0.00 0.00 +0.010 A ATOM 20 C LIG 1 6.428 0.464 0.549 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.030 0.347 0.551 0.00 0.00 +0.027 A BRANCH 19 22 ATOM 22 C LIG 1 8.693 -0.036 -0.340 0.00 0.00 +0.110 A ATOM 23 S LIG 1 9.736 -0.673 -1.554 0.00 0.00 -0.067 S ATOM 24 C LIG 1 11.109 -0.042 -0.735 0.00 0.00 +0.041 A ATOM 25 C LIG 1 10.681 0.620 0.415 0.00 0.00 +0.079 A ATOM 26 C LIG 1 11.642 1.222 1.252 0.00 0.00 +0.030 A ATOM 27 C LIG 1 12.999 1.148 0.916 0.00 0.00 +0.022 A ATOM 28 C LIG 1 13.397 0.481 -0.238 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 15.072 0.400 -0.633 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 12.467 -0.125 -1.085 0.00 0.00 +0.037 A ATOM 31 N LIG 1 9.314 0.616 0.624 0.00 0.00 -0.239 NA ENDBRANCH 19 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.337 -1.446 0.552 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.341 -0.498 0.918 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.672 -1.242 0.992 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.824 -0.357 1.475 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.067 0.825 0.637 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -7.467 0.456 -0.741 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -8.280 1.556 -1.460 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.540 1.919 -0.780 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -10.699 1.285 -1.399 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -9.483 1.608 0.663 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -8.060 1.737 1.249 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9