REMARK Name = BDB013268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 1.563 -1.109 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.151 0.439 -1.957 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.363 -0.305 -1.956 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.429 -1.433 -2.817 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.365 -1.807 -3.642 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.196 -1.065 -3.638 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.441 0.135 -1.119 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.287 1.273 -0.315 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.092 0.044 -2.806 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.096 1.990 -0.316 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.649 -0.606 -1.068 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.693 -1.457 -1.601 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.892 -0.142 -0.664 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.769 -1.208 -0.541 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.343 -2.081 -0.254 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.175 1.029 -0.449 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.167 -1.139 -0.349 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.823 -2.284 0.121 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -10.193 -2.255 0.408 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.932 -1.117 0.088 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.318 0.036 -0.448 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.923 0.004 -0.640 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -11.176 1.269 -0.793 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -12.262 0.877 -1.821 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.377 2.441 -1.409 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -11.859 1.801 0.486 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -8.099 -3.427 0.395 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.067 -4.271 -0.765 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -10.803 -3.421 0.976 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -10.174 -4.224 1.052 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -11.721 -3.280 2.383 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -12.833 -2.383 2.157 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -11.939 -4.637 2.842 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.585 -2.508 3.522 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.106 2.334 -1.081 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.428 2.354 0.378 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.412 1.301 1.221 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.266 0.593 1.333 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.113 0.866 0.623 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.143 1.935 -0.262 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.306 2.694 -0.374 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.588 3.146 0.210 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.348 4.124 0.347 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.759 1.291 0.997 0.00 0.00 +0.134 A ATOM 45 C LIG 1 8.654 2.368 1.141 0.00 0.00 +0.078 A ATOM 46 C LIG 1 8.167 3.678 1.015 0.00 0.00 +0.018 A ATOM 47 C LIG 1 6.820 3.920 0.732 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.916 2.863 0.596 0.00 0.00 +0.036 A ATOM 49 C LIG 1 6.409 1.556 0.705 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 10.126 2.232 1.408 0.00 0.00 +0.248 C ATOM 51 N LIG 1 10.683 0.980 1.272 0.00 0.00 -0.308 N ATOM 52 H LIG 1 10.071 0.230 0.964 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 10.793 3.222 1.698 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 12.113 0.734 1.383 0.00 0.00 +0.076 C ATOM 55 C LIG 1 12.876 1.232 0.142 0.00 0.00 +0.037 C ATOM 56 C LIG 1 13.158 0.092 -0.830 0.00 0.00 +0.086 C ATOM 57 N LIG 1 13.946 -1.000 -0.244 0.00 0.00 -0.305 NA ATOM 58 C LIG 1 15.360 -0.912 -0.598 0.00 0.00 +0.104 C ATOM 59 C LIG 1 13.780 -1.144 1.211 0.00 0.00 +0.086 C ATOM 60 C LIG 1 12.377 -0.751 1.665 0.00 0.00 +0.037 C ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 62 ATOM 61 C LIG 1 7.315 -1.024 1.373 0.00 0.00 +0.277 C ATOM 62 O LIG 1 8.256 0.014 1.105 0.00 0.00 -0.494 OA ENDBRANCH 44 62 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 13