REMARK Name = BDB016085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.635 -1.999 -0.354 0.00 0.00 +0.162 A ATOM 2 N LIG 1 1.467 -1.331 -0.291 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.318 -2.038 -0.335 0.00 0.00 +0.131 A ATOM 4 C LIG 1 0.321 -3.426 -0.483 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.574 -4.010 -0.541 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.738 -3.333 -0.472 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.020 0.971 -0.085 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.849 0.198 -0.152 0.00 0.00 +0.020 A ATOM 9 C LIG 1 3.881 -1.207 -0.288 0.00 0.00 +0.020 A ATOM 10 C LIG 1 5.146 -1.816 -0.356 0.00 0.00 +0.011 A ATOM 11 C LIG 1 6.321 -1.063 -0.293 0.00 0.00 +0.001 A ATOM 12 C LIG 1 6.258 0.323 -0.158 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 6.007 5.695 1.095 0.00 0.00 +0.172 C ATOM 14 N LIG 1 5.382 4.498 0.587 0.00 0.00 -0.274 N ATOM 15 N LIG 1 4.192 4.585 -0.035 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 3.921 3.319 -0.362 0.00 0.00 +0.142 A ATOM 17 C LIG 1 4.929 2.415 0.049 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.863 3.223 0.666 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.879 -4.233 -0.599 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -1.063 -5.471 -0.016 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -2.319 -5.876 -0.369 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -2.976 -7.103 0.009 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.963 -4.997 -1.154 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.090 -3.995 -1.289 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -0.899 -1.332 -0.275 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -1.518 -1.771 0.413 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.782 0.097 0.037 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 C LIG 1 -2.196 0.711 0.213 0.00 0.00 +0.084 C ATOM 29 C LIG 1 -3.027 0.584 -1.083 0.00 0.00 +0.053 C ATOM 30 C LIG 1 -3.718 1.890 -1.462 0.00 0.00 +0.112 C ATOM 31 N LIG 1 -4.370 2.515 -0.284 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 -3.425 2.844 0.821 0.00 0.00 +0.112 C ATOM 33 C LIG 1 -2.064 2.174 0.655 0.00 0.00 +0.053 C BRANCH 31 34 ATOM 34 S LIG 1 -5.857 1.819 0.169 0.00 0.00 +0.029 S ATOM 35 O LIG 1 -5.544 0.728 1.070 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -6.635 1.600 -1.030 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 -6.624 3.141 1.085 0.00 0.00 +0.215 C ENDBRANCH 31 34 BRANCH 28 38 ATOM 38 O LIG 1 -2.834 -0.026 1.279 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -3.807 0.101 1.217 0.00 0.00 +0.210 HD ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8