REMARK Name = BDB041859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.852 0.226 1.266 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.395 1.210 0.213 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.128 0.604 -1.016 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.517 1.395 -1.892 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.472 -0.754 -1.068 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.117 -1.557 0.019 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.306 -2.924 0.234 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.261 -3.191 1.572 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.621 -2.141 2.087 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.464 -1.111 1.145 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.635 -0.853 -0.055 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -0.759 -0.723 0.075 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.345 0.017 1.124 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.493 0.649 2.041 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.890 0.527 1.928 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.445 -0.225 0.892 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 2.414 -1.445 -1.748 0.00 0.00 +0.248 C ATOM 18 N LIG 1 1.194 -1.656 -1.099 0.00 0.00 -0.271 N ATOM 19 C LIG 1 0.461 -2.869 -1.458 0.00 0.00 +0.138 C ATOM 20 O LIG 1 2.992 -2.340 -2.371 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 2.631 2.392 -2.375 0.00 0.00 +0.035 C ATOM 22 C LIG 1 2.213 0.983 -2.097 0.00 0.00 -0.020 C ATOM 23 C LIG 1 3.018 -0.065 -1.815 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 4.536 -0.047 -1.786 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.120 1.037 -0.969 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.147 0.684 0.469 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.548 0.635 1.134 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.465 -0.159 0.303 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 7.606 0.430 -1.041 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.466 1.401 -1.442 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 8.796 -0.474 0.868 0.00 0.00 +0.108 C ATOM 32 C LIG 1 8.702 -1.149 2.243 0.00 0.00 +0.181 C ATOM 33 O LIG 1 9.038 0.098 2.916 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.453 0.674 1.647 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -4.315 -4.012 -0.682 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -3.705 -3.900 -1.940 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -3.675 -4.999 -2.801 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.229 -6.215 -2.404 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.808 -6.340 -1.142 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.846 -5.245 -0.278 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -4.367 2.190 0.750 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -5.062 2.498 0.079 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -3.997 3.111 1.712 0.00 0.00 +0.264 C ATOM 44 O LIG 1 -2.920 3.039 2.294 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.978 4.176 1.991 0.00 0.00 +0.133 A ATOM 46 N LIG 1 -4.612 5.301 2.734 0.00 0.00 -0.231 NA ATOM 47 C LIG 1 -5.633 6.126 2.895 0.00 0.00 +0.182 A ATOM 48 S LIG 1 -7.098 5.596 2.156 0.00 0.00 -0.071 S ATOM 49 C LIG 1 -6.307 4.180 1.604 0.00 0.00 +0.080 A BRANCH 47 50 ATOM 50 C LIG 1 -5.623 7.430 3.647 0.00 0.00 +0.441 C ATOM 51 F LIG 1 -6.446 7.399 4.732 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -4.390 7.768 4.109 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -6.043 8.471 2.875 0.00 0.00 -0.164 F ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 54 ATOM 54 C LIG 1 -5.491 -1.123 -2.061 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -6.897 -0.768 -1.590 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 11