REMARK Name = BDB004189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.156 -0.935 1.900 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.947 -0.377 1.138 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.029 -1.416 0.487 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 0.606 -2.425 1.447 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.503 -1.833 2.541 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 2.667 -0.973 2.038 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 3.707 -1.747 1.237 0.00 0.00 +0.216 C ATOM 8 N LIG 1 4.651 -0.994 0.543 0.00 0.00 -0.301 N ATOM 9 C LIG 1 5.605 -1.704 -0.305 0.00 0.00 +0.108 C ATOM 10 C LIG 1 6.127 -0.828 -1.440 0.00 0.00 +0.027 C ATOM 11 C LIG 1 6.766 0.484 -0.939 0.00 0.00 +0.025 C ATOM 12 C LIG 1 6.251 0.887 0.455 0.00 0.00 +0.027 C ATOM 13 C LIG 1 4.805 0.456 0.668 0.00 0.00 +0.108 C ATOM 14 O LIG 1 3.720 -2.978 1.218 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 8.274 0.492 -0.953 0.00 0.00 -0.008 A ATOM 16 C LIG 1 8.989 1.622 -1.291 0.00 0.00 +0.119 A ATOM 17 N LIG 1 10.334 1.700 -1.292 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 11.020 0.601 -0.940 0.00 0.00 +0.218 A ATOM 19 N LIG 1 10.416 -0.543 -0.585 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 9.069 -0.573 -0.593 0.00 0.00 +0.119 A BRANCH 18 21 ATOM 21 N LIG 1 12.389 0.656 -0.913 0.00 0.00 -0.299 N ATOM 22 C LIG 1 13.163 -0.576 -0.883 0.00 0.00 +0.124 C ATOM 23 C LIG 1 14.627 -0.069 -0.988 0.00 0.00 +0.064 C ATOM 24 C LIG 1 15.489 -1.186 -1.570 0.00 0.00 +0.227 C ATOM 25 O LIG 1 15.056 -2.319 -1.783 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 16.811 -0.946 -1.842 0.00 0.00 -0.256 N ATOM 27 H LIG 1 17.183 -1.843 -2.141 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 17.667 -0.445 -0.895 0.00 0.00 +0.219 C ATOM 29 O LIG 1 18.575 -1.132 -0.436 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 17.463 0.994 -0.511 0.00 0.00 +0.096 C ATOM 31 C LIG 1 16.351 1.231 0.496 0.00 0.00 +0.010 C ATOM 32 C LIG 1 15.134 0.312 0.419 0.00 0.00 +0.018 C ATOM 33 C LIG 1 14.443 1.109 -1.960 0.00 0.00 +0.036 C ATOM 34 C LIG 1 13.088 1.726 -1.594 0.00 0.00 +0.109 C ENDBRANCH 18 21 ENDBRANCH 11 15 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -3.042 -1.846 1.046 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 -4.350 -2.248 1.733 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 -5.356 -1.099 1.818 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C LIG 1 -6.725 -1.596 2.282 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 39 C LIG 1 -8.309 -0.028 1.218 0.00 0.00 +0.215 C ATOM 40 N LIG 1 -7.699 -0.524 2.348 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -7.876 -0.090 3.246 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -8.082 -0.443 0.084 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 -9.301 1.082 1.478 0.00 0.00 +0.130 C BRANCH 43 51 ATOM 44 C LIG 1 -11.744 4.071 -3.393 0.00 0.00 +0.052 C ATOM 45 C LIG 1 -11.832 3.216 -2.170 0.00 0.00 -0.008 A ATOM 46 C LIG 1 -11.495 1.878 -2.026 0.00 0.00 -0.029 A ATOM 47 C LIG 1 -10.905 1.052 -3.132 0.00 0.00 +0.045 C ATOM 48 C LIG 1 -11.780 1.395 -0.677 0.00 0.00 +0.035 A ATOM 49 C LIG 1 -11.707 -0.001 -0.229 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -11.238 -0.374 0.905 0.00 0.00 -0.271 NA ATOM 51 C LIG 1 -10.653 0.511 1.904 0.00 0.00 +0.183 C ATOM 52 C LIG 1 -11.607 1.559 2.368 0.00 0.00 +0.163 A ATOM 53 N LIG 1 -12.271 2.441 1.530 0.00 0.00 -0.275 N ATOM 54 C LIG 1 -12.963 3.269 2.410 0.00 0.00 +0.135 A ATOM 55 C LIG 1 -13.924 4.339 2.050 0.00 0.00 +0.088 C ATOM 56 N LIG 1 -12.700 2.917 3.653 0.00 0.00 -0.134 NA ATOM 57 N LIG 1 -11.855 1.851 3.627 0.00 0.00 -0.132 NA ATOM 58 C LIG 1 -12.147 2.454 0.136 0.00 0.00 +0.097 A ATOM 59 S LIG 1 -12.371 3.900 -0.709 0.00 0.00 -0.075 S BRANCH 49 60 ATOM 60 C LIG 1 -12.242 -1.062 -1.130 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -13.450 -0.887 -1.818 0.00 0.00 +0.011 A ATOM 62 C LIG 1 -13.926 -1.902 -2.653 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -13.201 -3.086 -2.793 0.00 0.00 +0.041 A ATOM 64 CL LIG 1 -13.788 -4.326 -3.830 0.00 0.00 -0.084 Cl ATOM 65 C LIG 1 -12.006 -3.271 -2.098 0.00 0.00 +0.020 A ATOM 66 C LIG 1 -11.527 -2.261 -1.260 0.00 0.00 +0.011 A ENDBRANCH 49 60 ENDBRANCH 43 51 ENDBRANCH 39 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16