REMARK Name = BDB054582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.108 0.274 -2.230 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -1.467 0.076 -0.887 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -2.288 -0.479 0.082 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.824 -0.694 1.292 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.442 -0.339 1.579 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.347 0.212 0.601 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.579 0.435 1.176 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.444 -0.012 2.480 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.182 -0.492 2.728 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.185 0.420 -0.657 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.873 1.041 0.575 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.082 1.519 -0.696 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.381 1.948 -0.733 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.037 1.770 0.433 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.111 1.226 1.229 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 5.072 2.549 -1.856 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.004 1.559 -2.515 0.00 0.00 +0.235 C ATOM 18 N LIG 1 7.043 1.127 -1.720 0.00 0.00 -0.310 N ATOM 19 H LIG 1 6.911 1.227 -0.713 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.858 1.206 -3.683 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.924 0.078 -2.173 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.052 -0.130 -1.199 0.00 0.00 -0.030 A ATOM 23 C LIG 1 10.208 0.657 -1.275 0.00 0.00 +0.006 A ATOM 24 C LIG 1 11.245 0.485 -0.355 0.00 0.00 +0.013 A ATOM 25 C LIG 1 11.140 -0.469 0.667 0.00 0.00 +0.055 A ATOM 26 C LIG 1 9.981 -1.254 0.744 0.00 0.00 +0.013 A ATOM 27 C LIG 1 8.943 -1.081 -0.176 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 12.268 -0.673 1.648 0.00 0.00 +0.417 C ATOM 29 F LIG 1 11.837 -1.044 2.887 0.00 0.00 -0.166 F ATOM 30 F LIG 1 13.134 -1.644 1.248 0.00 0.00 -0.166 F ATOM 31 F LIG 1 13.023 0.445 1.839 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 32 ATOM 32 N LIG 1 -2.586 -1.241 2.308 0.00 0.00 -0.290 N ATOM 33 H LIG 1 -2.063 -1.334 3.177 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.879 -1.647 2.320 0.00 0.00 +0.091 A ATOM 35 S LIG 1 -4.608 -2.299 3.736 0.00 0.00 +0.027 S ATOM 36 N LIG 1 -6.101 -2.569 3.078 0.00 0.00 -0.212 NA ATOM 37 C LIG 1 -6.088 -2.175 1.803 0.00 0.00 +0.066 A ATOM 38 C LIG 1 -4.840 -1.647 1.329 0.00 0.00 +0.057 A BRANCH 37 39 ATOM 39 C LIG 1 -7.341 -2.319 0.978 0.00 0.00 +0.140 C BRANCH 39 40 ATOM 40 N LIG 1 -7.816 -1.009 0.496 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -8.870 -1.165 -0.507 0.00 0.00 +0.088 C ATOM 42 C LIG 1 -9.127 0.184 -1.210 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -10.440 0.125 -1.990 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -9.110 1.369 -0.227 0.00 0.00 +0.006 C ATOM 45 C LIG 1 -9.307 0.901 1.208 0.00 0.00 +0.016 C ATOM 46 C LIG 1 -8.260 -0.147 1.610 0.00 0.00 +0.085 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 10